Hello again Amber users,
I working on PMEMD molecular dynamics with several systems, and I´ve
observed
a weird behaviour of the PMEMD performance when checking the output
files. You
can see an example of what I´m refering to in the document attached.
I´ve always seen
this behaviour when using PMEMD, and the problem of it is that the
dynamics slow
down significantly because, according to the output file, they return to
previous steps
again a again. Could it be a problem of the compilation of PMEMD in the high
performance computer I´m using?
I´m looking forward to reading your wise comments.
Thank you.
/
Juan Carlos Muñoz García.
Institute of Chemical Research, Sevilla, Spain.
Spanish Research Council./
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.3338E-14 at 2.509280
| CHECK d/dx switch(x): max rel err = 0.8261E-11 at 2.768360
---------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 150.19 PRESS = -8766.8
Etot = -22896.9246 EKtot = 1824.2671 EPtot = -24721.1917
BOND = 18.0109 ANGLE = 61.9366 DIHED = 12.2669
1-4 NB = 11.9316 1-4 EEL = 118.5300 VDWAALS = 2979.7544
EELEC = -27920.4569 EHBOND = -3.1651 RESTRAINT = 0.0000
EKCMT = 603.5834 VIRIAL = 13789.2299 VOLUME = 69659.8715
Density = 0.8798
Ewald error estimate: 0.1139E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 129.53 PRESS = -789.8
Etot = -20645.3498 EKtot = 1573.4011 EPtot = -22218
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 129.53 PRESS = -789.8
Etot = -20645.3498 EKtot = 1573.4011 EPtot = -22218.7510
BOND = 18.2196 ANGLE = 58.6099 DIHED = 12.3518
1-4 NB = 11.3960 1-4 EEL = 117.6885 VDWAALS = 4000.6118
EELEC = -26459.9378 EHBOND = -8.7935 RESTRAINT = 31.1028
EAMBER (non-restraint) = -22249.8538
EKCMT = 1065.6170 VIRIAL = 2137.9812 VOLUME = 62888.5928
Density = 0.9745
Ewald error estimate: 0.1335E-03
------------------------------------------------------------------------------
NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 151.54 PRESS = -378.7
Etot = -20442.0949 EKtot = 1840.7635 EPtot = -22282
NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 151.54 PRESS = -378.7
Etot = -20442.0949 EKtot = 1840.7635 EPtot = -22282.8584
BOND = 14.9711 ANGLE = 60.5473 DIHED = 12.3711
1-4 NB = 11.6565 1-4 EEL = 118.6826 VDWAALS = 3985.2316
EELEC = -26514.1779 EHBOND = -11.3500 RESTRAINT = 39.2093
EAMBER (non-restraint) = -22322.0677
EKCMT = 1194.6505 VIRIAL = 1696.7319 VOLUME = 61409.4773
Density = 0.9980
Ewald error estimate: 0.7463E-04
------------------------------------------------------------------------------
NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 172.04 PRESS = -114.2
Etot = -19994.4160 EKtot = 2089.7065 EPtot = -22084
NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 172.04 PRESS = -114.2
Etot = -19994.4160 EKtot = 2089.7065 EPtot = -22084.1225
BOND = 11.8355 ANGLE = 61.6192 DIHED = 12.9331
1-4 NB = 11.8255 1-4 EEL = 118.3662 VDWAALS = 3904.7663
EELEC = -26243.3808 EHBOND = -10.9322 RESTRAINT = 48.8446
EAMBER (non-restraint) = -22132.9671
EKCMT = 1303.3609 VIRIAL = 1453.9389 VOLUME = 61075.2218
Density = 1.0034
Ewald error estimate: 0.2083E-03
------------------------------------------------------------------------------
NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 197.96 PRESS = -41.6
Etot = -19342.1024 EKtot = 2404.5366 EPtot = -21746
NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 197.96 PRESS = -41.6
Etot = -19342.1024 EKtot = 2404.5366 EPtot = -21746.6389
BOND = 15.4635 ANGLE = 57.0694 DIHED = 12.7276
1-4 NB = 11.4810 1-4 EEL = 117.6115 VDWAALS = 3760.3983
EELEC = -25759.6558 EHBOND = -11.5301 RESTRAINT = 49.7957
EAMBER (non-restraint) = -21796.4346
EKCMT = 1423.4140 VIRIAL = 1478.0113 VOLUME = 60819.3278
Density = 1.0077
Ewald error estimate: 0.7669E-04
------------------------------------------------------------------------------
NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 229.55 PRESS = 19.9
Etot = -18549.1640 EKtot = 2788.2471 EPtot = -21337
NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 229.55 PRESS = 19.9
Etot = -18549.1640 EKtot = 2788.2471 EPtot = -21337.4111
BOND = 15.4458 ANGLE = 65.5434 DIHED = 12.2051
1-4 NB = 11.9185 1-4 EEL = 118.5054 VDWAALS = 3566.1784
EELEC = -25179.7861 EHBOND = -12.3865 RESTRAINT = 64.9648
EAMBER (non-restraint) = -21402.3759
EKCMT = 1617.9757 VIRIAL = 1591.8367 VOLUME = 60795.4427
Density = 1.0081
Ewald error estimate: 0.2746E-03
------------------------------------------------------------------------------
NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 253.01 PRESS = -110.9
Etot = -17854.8437 EKtot = 3073.2156 EPtot = -20928
NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 253.01 PRESS = -110.9
Etot = -17854.8437 EKtot = 3073.2156 EPtot = -20928
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 129.53 PRESS = -789.8
Etot = -20645.3498 EKtot = 1573.4011 EPtot = -22218.7510
BOND = 18.2196 ANGLE = 58.6099 DIHED = 12.3518
1-4 NB = 11.3960 1-4 EEL = 117.6885 VDWAALS = 4000.6118
EELEC = -26459.9378 EHBOND = -8.7935 RESTRAINT = 31.1028
EAMBER (non-restraint) = -22249.8538
EKCMT = 1065.6170 VIRIAL = 2137.9812 VOLUME = 62888.5928
NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 264.02 PRESS = -149.0
Etot = -17367.9045 EKtot = 3207.0155 EPtot = -20574
NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 264.02 PRESS = -149.0
Etot = -17367.9045 EKtot = 3207.0155 EPtot = -20574
NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 151.54 PRESS = -378.7
Etot = -20442.0949 EKtot = 1840.7635 EPtot = -22282
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 129.53 PRESS = -789.8
Etot = -20645.3498 EKtot = 1573.4011 EPtot = -22218.7510
BOND = 18.2196 ANGLE = 58.6099 DIHED = 12.3518
1-4 NB = 11.3960 1-4 EEL = 117.6885 VDWAALS = 4000.6118
EELEC = -26459.9378 EHBOND = -8.7935 RESTRAINT = 31.1028
EAMBER (non-restraint) = -22249.8538
EKCMT = 1065.6170 VIRIAL = 2137.9812 VOLUME = 62888.5928
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 129.53 PRESS = -789.8
Etot = -20645.3498 EKtot = 1573.4011 EPtot = -22218
NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 151.54 PRESS = -378.7
Etot = -20442.0949 EKtot = 1840.7635 EPtot = -22282
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 129.53 PRESS = -789.8
Etot = -20645.3498 EKtot = 1573.4011 EPtot = -22218.7510
BOND = 18.2196 ANGLE = 58.6099 DIHED = 12.3518
1-4 NB = 11.3960 1-4 EEL = 117.6885 VDWAALS = 4000.6118
EELEC = -26459.9378 EHBOND = -8.7935 RESTRAINT = 31.1028
EAMBER (non-restraint) = -22249.8538
EKCMT = 1065.6170 VIRIAL = 2137.9812 VOLUME = 62888.5928
NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 151.54 PRESS = -378.7
Etot = -20442.0949 EKtot = 1840.7635 EPtot = -22282
NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 197.96 PRESS = -41.6
Etot = -19342.1024 EKtot = 2404.5366 EPtot = -21746
NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 151.54 PRESS = -378.7
Etot = -20442.0949 EKtot = 1840.7635 EPtot = -22282.8584
BOND = 14.9711 ANGLE = 60.5473 DIHED = 12.3711
1-4 NB = 11.6565 1-4 EEL = 118.6826 VDWAALS = 3985.2316
EELEC = -26514.1779 EHBOND = -11.3500 RESTRAINT = 39.2093
EAMBER (non-restraint) = -22322.0677
EKCMT = 1194.6505 VIRIAL = 1696.7319 VOLUME = 61409.4773
Density = 0.9980
Ewald error estimate: 0.7463E-04
------------------------------------------------------------------------------
NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 172.04 PRESS = -114.2
Etot = -19994.4160 EKtot = 2089.7065 EPtot = -22084
NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 172.04 PRESS = -114.2
Etot = -19994.4160 EKtot = 2089.7065 EPtot = -22084.1225
BOND = 11.8355 ANGLE = 61.6192 DIHED = 12.9331
1-4 NB = 11.8255 1-4 EEL = 118.3662 VDWAALS = 3904.7663
EELEC = -26243.3808 EHBOND = -10.9322 RESTRAINT = 48.8446
EAMBER (non-restraint) = -22132.9671
EKCMT = 1303.3609 VIRIAL = 1453.9389 VOLUME = 61075.2218
Density = 1.0034
Ewald error estimate: 0.2083E-03
------------------------------------------------------------------------------
NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 253.01 PRESS = -110.9
Etot = -17854.8437 EKtot = 3073.2156 EPtot = -20928.0593
BOND = 18.7241 ANGLE = 68.0344 DIHED = 13.5912
1-4 NB = 12.0556 1-4 EEL = 118.5444 VDWAALS = 3347.2669
EELEC = -24560.5211 EHBOND = -15.0902 RESTRAINT = 69.3355
EAMBER (non-restraint) = -20997.3948
EKCMT = 1682.4991 VIRIAL = 1828.5823 VOLUME = 60991.7389
Density = 1.0048
Ewald error estimate: 0.1097E-03
------------------------------------------------------------------------------
Density = 1.0077
Ewald error estimate: 0.7669E-04
------------------------------------------------------------------------------
.2852
BOND = 23.1701 ANGLE = 52.9043 DIHED = 12.9515
1-4 NB = 12.1626 1-4 EEL = 117.7717 VDWAALS = 2974.7321
EELEC = -23158.2046 EHBOND = -14.4305 RESTRAINT = 65.6575
EAMBER (non-restraint) = -19978.9427
EKCMT = 1750.0466 VIRIAL = 1832.4225 VOLUME = 61002.7364
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 ===============================================================================
NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 294.94 PRESS = 110.8
Etot = -16308.0919 EKtot = 3582.5897 EPtot = -19890.6817
BOND = 20.3404 ANGLE = 58.2984 DIHED = 12.8047
1-4 NB = 11.6714 1-4 EEL = 118.2089 VDWAALS = 2988.4864
EELEC = -23162.7082 EHBOND = -16.0970 RESTRAINT = 78.3135
EAMBER (non-restraint) = -19968.9951
EKCMT = 1808.7923 VIRIAL = 1662.6724 VOLUME = 61081.6401
Density = 1.0033
Ewald error estimate: 0.2178E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 297.84 PRESS = -13.5
Etot = -16252.2969 EKtot = 3617.7499 EPtot = -19870.0468
BOND = 21.7231 ANGLE = 59.0961 DIHED = 12.7148
1-4 NB = 12.1349 1-4 EEL = 118.3781 VDWAALS = 3053.2850
EELEC = -23195.1444 EHBOND = -18.5861 RESTRAINT = 66.3517
EAMBER (non-restraint) = -19936.3985
EKCMT = 1792.4695 VIRIAL = 1810.4549 VOLUME = 61596.6023
Density = 0.9950
Ewald error estimate: 0.1149E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 295.78 PRESS = 94.2
Etot = -16207.6912 EKtot = 3592.7668 EPtot = -19800.4580
BOND = 20.1497 ANGLE = 62.8949 DIHED = 13.0231
1-4 NB = 12.1982 1-4 EEL = 118.8349 VDWAALS = 3010.3008
EELEC = -23094.2548 EHBOND = -18.4501 RESTRAINT = 74.8452
EAMBER (non-restraint) = -19875.3033
EKCMT = 1810.6152 VIRIAL = 1684.9117 VOLUME = 61833.7585
Density = 0.9911
Ewald error estimate: 0.1201E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 299.21 PRESS = -198.3
Etot = -16168.7909 EKtot = 3634.4125 EPtot = -19803.2034
BOND = 16.8396 ANGLE = 61.9656 DIHED = 12.7052
1-4 NB = 11.7811 1-4 EEL = 117.7968 VDWAALS = 2889.6331
EELEC = -22973.7448 EHBOND = -20.0581 RESTRAINT = 79. 1-4 NB = 11.7811 1-4 EEL = 117.7968 VDWAALS = 2889.6331
EELEC = -22973.7448 EHBOND = -20.0581 RESTRAINT = 79.8780
EAMBER (non-restraint) = -19883.0814
EKCMT = 1801.7260 VIRIAL = ------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 295.07 PRESS = 67.2
Etot = -16152.7131 EKtot = 3584.1428 EPtot = -19736.8560
BOND = 14.9171 ANGLE = 71.4735 DIHED = 13. Etot = -16152.7131 EKtot = 3584.1428 EPtot = -19736.8560
BOND = 14.9171 ANGLE = 71.4735 DIHED = 13.7824
1-4 NB = 12.1740 1-4 EEL = 118.2954 VDWAALS = 2967.8787
EELEC = -22993.5264 EHBOND = -21.7727 RESTRAINT = 79.9220
EAMBER (non-restraint) = -19816.7780
EKCMT = 1771.6982 VIRIAL = ------------------------------------------------------------------------------
Density = 0.9951
Ewald error estimate: 0.1833E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 296.66 PRESS = 314.2
Etot = -16120.5203 EKtot = 3603.3967 EPtot = -19723
NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 197.96 PRESS = -41.6
Etot = -19342.1024 EKtot = 2404.5366 EPtot = -21746.6389
BOND = 15.4635 ANGLE = 57.0694 DIHED = 12.7276
1-4 NB = 11.4810 1-4 EEL = 117.6115 VDWAALS = 3760.3983
EELEC = -25759.6558 EHBOND = -11.5301 RESTRAINT = 49.7957
EAMBER (non-restraint) = -21796.4346
EKCMT = 1423.4140 VIRIAL = 1478.0113 VOLUME = 60819.3278
Density = 1.0077
Ewald error estimate: 0.7669E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 229.55 PRESS = 19.9
Etot = -18549.1640 EKtot = 2788.2471 EPtot = -21337.4111
BOND = 15.4458 ANGLE = 65.5434 DIHED = 12.2051
1-4 NB = 11.9185 1-4 EEL = 118.5054 VDWAALS = 3566.1784
EELEC = -25179.7861 EHBOND = -12.3865 RESTRAINT = 64.9648
EAMBER (non-restraint) = -21402.3759
EKCMT = 1617.9757 VIRIAL = 1591.8367 VOLUME = 60795.4427
Density = 1.0081
Ewald error estimate: 0.2746E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 253.01 PRESS = -110.9
Etot = -17854.8437 EKtot = 3073.2156 EPtot = -20928.0593
BOND = 18.7241 ANGLE = 68.0344 DIHED = 13.5912
1-4 NB = 12.0556 1-4 EEL = 118.5444 VDWAALS = 3347.2669
EELEC = -24560.5211 EHBOND = -15.0902 RESTRAINT = 69.3355
EAMBER (non-restraint) = -20997.3948
EKCMT = 1682.4991 VIRIAL = 1828.5823 VOLUME = 60991.7389
Density = 1.0048
Ewald error estimate: 0.1097E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 264.02 PRESS = -149.0
Etot = -17367.9045 EKtot = 3207.0155 EPtot = -20574.9200
BOND = 17.7983 ANGLE = 65.1450 DIHED = 13.7371
1-4 NB = 11.8379 1-4 EEL = 118.1734 VDWAALS = 3232.3772
EELEC = -24085.6300 EHBOND = -18.4758 RESTRAINT = 70.1169
EAMBER (non-restraint) = -20645.0369
EKCMT = 1705.8705 VIRIAL = 1902.3576 VOLUME = 61075.0087
Density = 1.0035
Ewald error estimate: 0.1662E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 253.01 PRESS = -110.9
Etot = -17854.8437 EKtot = 3073.2156 EPtot = -20928.0593
BOND = 18.7241 ANGLE = 68.0344 DIHED = 13.5912
1-4 NB = 12.0556 1-4 EEL = 118.5444 VDWAALS = 3347.2669
EELEC = -24560.5211 EHBOND = -15.0902 RESTRAINT = 69.3355
EAMBER (non-restraint) = -20997.3948
EKCMT = 1682.4991 VIRIAL = 1828.5823 VOLUME = 60991.7389
Density = 1.0048
Ewald error estimate: 0.1097E-03
------------------------------------------------------------------------------
Density = 1.0081
Ewald error estimate: 0.2746E-03
------------------------------------------------------------------------------
NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 264.02 PRESS = -149.0
Etot = -17367.9045 EKtot = 3207.0155 EPtot = -20574
NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 253.01 PRESS = -110.9
Etot = -17854.8437 EKtot = 3073.2156 EPtot = -20928.0593
BOND = 18.7241 ANGLE = 68.0344 DIHED = 13.5912
1-4 NB = 12.0556 1-4 EEL = 118.5444 VDWAALS = 3347.2669
EELEC = -24560.5211 EHBOND = -15.0902 RESTRAINT = 69.3355
EAMBER (non-restraint) = -20997.3948
EKCMT = 1682.4991 VIRIAL = 1828.5823 VOLUME = 60991.7389
Density = 1.0048
Ewald error estimate: 0.1097E-03
------------------------------------------------------------------------------
NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 275.20 PRESS = 48.1
Etot = -17019.7988 EKtot = 3342.7621 EPtot = -20362.5609
BOND = 22.1712 ANGLE = 65.7579 DIHED = 12.2233
1-4 NB = 11.2752 1-4 EEL = 117.4693 VDWAALS = 3204.4778
EELEC = -23861.6005 EHBOND = -12.9563 RESTRAINT = 78.6211
EAMBER (non-restraint) = -20441.1821
EKCMT = 1726.7776 VIRIAL = 1663.3432 VOLUME = 61057.3703
Density = 1.0037
Ewald error estimate: 0.4590E-04
------------------------------------------------------------------------------
11.6229 1-4 EEL = 118.1208 VDWAALS = 3185.0498
EELEC = -23720.3232 EHBOND = -18.0294 RESTRAINT = 63.3989
EAMBER (
NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 264.02 PRESS = -149.0
Etot = -17367.9045 EKtot = 3207.0155 EPtot = -20574.9200
BOND = 17.7983 ANGLE = 65.1450 DIHED = 13.7371
1-4 NB = 11.8379 1-4 EEL = 118.1734 VDWAALS = 3232.3772
EELEC = -24085.6300 EHBOND = -18.4758 RESTRAINT = 70.1169
EAMBER (non-restraint) = -20645.0369
EKCMT = 1705.8705 VIRIAL = 1902.3576 VOLUME = 61075.0087
Density = 1.0035
Ewald error estimate: 0.1662E-03
------------------------------------------------------------------------------
.3761 EKtot = 3536.9090 EPtot = -19913.2852
BOND = 23.1701 ANGLE = 52.9043 DIHED = 12.9515
1-4 NB = 12.1626 1-4 EEL = 117.7717 VDWAALS = 2974.7321
EELEC = -23158.2046 EHBOND = -14.4305 RESTRAINT = 65.6575
EAMBER (non-restraint) = -19978.9427
EKCMT = 1750.0466 VIRIAL = 1832.4225 VOLUME = 61002.7364
NSTEP = 1100 TIME(PS) = 2.200 TEMP(K) = 290.64 PRESS = 54.3
Etot = -16487.6520 EKtot = 3530.3011 EPtot = -20017.9531
BOND = 25.1274 ANGLE = 58.2446 DIHED = 12.7259
1-4 NB = 11.5757 1-4 EEL = 118.1557 VDWAALS = 3025.5269
EELEC = -23325.5491 EHBOND = -14.7006 RESTRAINT = 70.9403
EAMBER (non-restraint) = -20088.8934
EKCMT = 1744.3769 VIRIAL = 1672.9729 VOLUME = 60901.1280
Density = 1.0063
Ewald error estimate: 0.1365E-03
------------------------------------------------------------------------------
2933.0584
EELEC = -22931.9548 EHBOND = -17.6134 RESTRAINT = 80.5384
EAMBER (non-restraint) = -19789.8552
EKCMT = 1785.7010 VIRIAL = 1596.5334 VOLUME = 61375.3041
Density = 0.9985
Ewald error estimate: 0.5935E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 299.59 PRESS = 72.2
Etot = -16054.4553 EKtot = 3639.0601 EPtot = -19693
NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 299.59 PRESS = 72.2
Etot = -16054.4553 EKtot = 3639.0601 EPtot = -19693.5155
BOND = 15.8969 ANGLE = 69.0394 DIHED = 12.4340
1-4 NB = 12.2311 1-4 EEL = 118.7240 VDWAALS = 2884.6317
EELEC = -22850.1201 EHBOND = -18.4427 RESTRAINT = 62.0902
EAMBER (non-restraint) = -19755.6057
EKCMT = 1788.4881 VIRIAL = 1692.5742 VOLUME = 61552.7235
Density = 0.9957
Ewald error estimate: 0.1850E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 300.82 PRESS = 302.2
Etot = -16074.3210 EKtot = 3653.9590 EPtot = -19728.2800
BOND = 22.2906 ANGLE = 70.2966 DIHED = 12.0029
1-4 NB = 12.4133 1-4 EEL = 118.7233 VDWAALS = 2991.8730
EELEC = -23005.8588 EHBOND = -19.8109 RESTRAINT = 69.7899
EAMBER (non-restraint) = -19798.0699
EKCMT = 1874.6187 VIRIAL = 1471.1975 VOLUME = 61822.2161
Density = 0.9913
Ewald error estimate: 0.1913E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 298.96 PRESS = 201.2
Etot = -16059.0581 EKtot = 3631.4261 EPtot = -19690.4842
BOND = 21.9665 ANGLE = 59.4112 DIHED = 12.4594
1-4 NB = 12.6793 1-4 EEL = 119.5017 VDWAALS = 2994.9507
EELEC = -22960.5037 EHBOND = -19.0671 RESTRAINT = 68.1177
EAMBER (non-restraint) = -19758.6020
EKCMT = 1795.0730 VIRIAL = 1524.8496 VOLUME = 62205.3834
Density = 0.9852
Ewald error estimate: 0.2387E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 3100 TIME(PS) = 6.200 TEMP(K) = 299.83 PRESS = -21.9
Etot = -16047.7260 EKtot = 3641.9436 EPtot = -19689.6697
BOND = 18.4609 ANGLE = 63.4608 DIHED = 11.7817
1-4 NB = 11.7323 1-4 EEL = 117.6006 VDWAALS = 2907.9894
EELEC = -22866.3770 EHBOND = -20.1594 RESTRAINT = 65.8410
EAMBER (non-restraint) = -19755.5107
EKCMT = 1819.9082 VIRIAL = 1849.1909 VOLUME = 61962.6681
Density = 0.9891
Ewald error estimate: 0.2165E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 300.20 PRESS = 31.6
Etot = -16057.3817 EKtot = 3646.4014 EPtot = -19703.7831
BOND = 21.6128 ANGLE = 69.6781 DIHED = 13.0657
1-4 NB = 11.7645 1-4 EEL = 118.0026 VDWAALS = 2934.9934
EELEC = -22931.7023 EHBOND = -21.9706 RESTRAINT = 80.7729
EAMBER (non-restraint) = -19784.5559
EKCMT = 1801.5901 VIRIAL = 1759.5369 VOLUME = 61660.4260
Density = 0.9939
Ewald error estimate: 0.8598E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 3300 TIME(PS) = 6.600 TEMP(K) = 300.75 PRESS = -39.5
Etot = -16060.5466 EKtot = 3653.1035 EPtot = -19713.6501
BOND = 22.0409 ANGLE = 58.7225 DIHED = 12.8280
1-4 NB = 11.6481 1-4 EEL = 117.4989 VDWAALS = 2901.5168
EELEC = -22875.4483 EHBOND = -21.9377 RESTRAINT = 59.4808
EAMBER (non-restraint) = -19773.1309
EKCMT = 1812.7605 VIRIAL = 1865.4379 VOLUME = 61702.3196
Density = 0.9933
Ewald error estimate: 0.4516E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 282.58 PRESS = 166.5
Etot = -16606.0395 EKtot = 3432.4681 EPtot = -20038
NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 297.84 PRESS = -13.5
Etot = -16252.2969 EKtot = 3617.7499 EPtot = -19870.0468
BOND = 21.7231 ANGLE = 59.0961 DIHED = 12.7148
1-4 NB = 12.1349 1-4 EEL = 118.3781 VDWAALS = 3053.2850
EELEC = -23195.1444 EHBOND = -18.5861 RESTRAINT = 66.3517
EAMBER (non-restraint) = -19936.3985
EKCMT = 1792.4695 VIRIAL = 1810.4549 VOLUME = 61596.6023
Density = 0.9950
Ewald error estimate: 0.1149E-03
------------------------------------------------------------------------------
NSTEP = 1100 TIME(PS) = 2.200 TEMP(K) = 290.64 PRESS = 54.3
Etot = -16487.6520 EKtot = 3530.3011 EPtot = -20017.9531
BOND = 25.1274 ANGLE = 58.2446 DIHED = 12.7259
1-4 NB = 11.5757 1-4 EEL = 118.1557 VDWAALS = 3025.5269
EELEC = -23325.5491 EHBOND = -14.7006 RESTRAINT = 70.9403
EAMBER (non-restraint) = -20088.8934
EKCMT = 1744.3769 VIRIAL = 1672.9729 VOLUME = 60901.1280
Density = 1.0063
Ewald error estimate: 0.1365E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 291.18 PRESS = -62.5
Etot = -16376.3761 EKtot = 3536.9090 EPtot = -19913.2852
BOND = 23.1701 ANGLE = 52.9043 DIHED = 12.9515
1-4 NB = 12.1626 1-4 EEL = 117.7717 VDWAALS = 2974.7321
EELEC = -23158.2046 EHBOND = -14.4305 RESTRAINT = 65.6575
EAMBER (non-restraint) = -19978.9427
EKCMT = 1750.0466 VIRIAL = 1832.4225 VOLUME = 61002.7364
Density = 1.0046
Ewald error estimate: 0.2210E-03
------------------------------------------------------------------------------
Density = 0.9944
Ewald error estimate: 0.1091E-04
------------------------------------------------------------------------------
NSTEP = 1100 TIME(PS) = 2.200 TEMP(K) = 290.64 PRESS = 54.3
Etot = -16487.6520 EKtot = 3530.3011 EPtot = -20017
NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 295.07 PRESS = 67.2
Etot = -16152.7131 EKtot = 3584.1428 EPtot = -19736.8560
BOND = 14.9171 ANGLE = 71.4735 DIHED = 13.7824
1-4 NB = 12.1740 1-4 EEL = 118.2954 VDWAALS = 2967.8787
EELEC = -22993.5264 EHBOND = -21.7727 RESTRAINT = 79.9220
EAMBER (non-restraint) = -19816.7780
EKCMT = 1771.6982 VIRIAL = 1682.3471 VOLUME = 61588.4820
Density = 0.9951
Ewald error estimate: 0.1833E-04
------------------------------------------------------------------------------
NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 287.56 PRESS = 19.7
Etot = -16774.0434 EKtot = 3492.9497 EPtot = -20266.9931
BOND = 22.5359 ANGLE = 57.9503 DIHED = 12.6809
1-4 NB = 11.6229 1-4 EEL = 118.1208 VDWAALS = 3185.0498
EELEC = -23720.3232 EHBOND = -18.0294 RESTRAINT = 63.3989
EAMBER (non-restraint) = -20330.3920
EKCMT = 1817.1446 VIRIAL = 1791.1474 VOLUME = 61063.2029
Density = 1.0036
Ewald error estimate: 0.2471E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 291.18 PRESS = -62.5
Etot = -16376.3761 EKtot = 3536.9090 EPtot = -19913.2852
BOND = 23.1701 ANGLE = 52.9043 DIHED = 12.9515
1-4 NB = 12.1626 1-4 EEL = 117.7717 VDWAALS = 2974.7321
EELEC = -23158.2046 EHBOND = -14.4305 RESTRAINT = 65.6575
EAMBER (non-restraint) = -19978.9427
EKCMT = 1750.0466 VIRIAL = 1832.4225 VOLUME = 61002.7364
Density = 1.0046
Ewald error estimate: 0.2210E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 294.94 PRESS = 110.8
Etot = -16308.0919 EKtot = 3582.5897 EPtot = -19890.6817
BOND = 20.3404 ANGLE = 58.2984 DIHED = 12.8047
1-4 NB = 11.6714 1-4 EEL = 118.2089 VDWAALS = 2988.4864
EELEC = -23162.7082 EHBOND = -16.0970 RESTRAINT = 78.3135
EAMBER (non-restraint) = -19968.9951
EKCMT = 1808.7923 VIRIAL = 1662.6724 VOLUME = 61081.6401
Density = 1.0033
Ewald error estimate: 0.2178E-04
------------------------------------------------------------------------------
Density = 0.9944
Ewald error estimate: 0.1091E-04
------------------------------------------------------------------------------
NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 287.56 PRESS = 19.7
Etot = -16774.0434 EKtot = 3492.9497 EPtot = -20266.9931
BOND = 22.5359 ANGLE = 57.9503 DIHED = 12.6809
1-4 NB = 11.6229 1-4 EEL = 118.1208 VDWAALS = 3185.0498
EELEC = -23720.3232 EHBOND = -18.0294 RESTRAINT = 63.3989
EAMBER (non-restraint) = -20330.3920
EKCMT = 1817.1446 VIRIAL = 1791.1474 VOLUME = 61063.2029
Density = 1.0036
Ewald error estimate: 0.2471E-03
------------------------------------------------------------------------------
Density = 0.9951
Ewald error estimate: 0.1833E-04
------------------------------------------------------------------------------
NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 282.58 PRESS = 166.5
Etot = -16606.0395 EKtot = 3432.4681 EPtot = -20038
NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 299.21 PRESS = -198.3
Etot = -16168.7909 EKtot = 3634.4125 EPtot = -19803.2034
BOND = 16.8396 ANGLE = 61.9656 DIHED = 12.7052
1-4 NB = 11.7811 1-4 EEL = 117.7968 VDWAALS = 2889.6331
EELEC = -22973.7448 EHBOND = -20.0581 RESTRAINT = 79.8780
EAMBER (non-restraint) = -19883.0814
EKCMT = 1801.7260 VIRIAL = 2065.5985 VOLUME = 61629.8626
Density = 0.9944
Ewald error estimate: 0.1091E-04
------------------------------------------------------------------------------
NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 294.94 PRESS = 110.8
Etot = -16308.0919 EKtot = 3582.5897 EPtot = -19890
NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 282.58 PRESS = 166.5
Etot = -16606.0395 EKtot = 3432.4681 EPtot = -20038.5076
BOND = 28.0593 ANGLE = 59.6495 DIHED = 13.2297
1-4 NB = 11.6373 1-4 EEL = 117.0165 VDWAALS = 3036.7817
EELEC = -23371.2026 EHBOND = -16.7849 RESTRAINT = 83.1058
EAMBER (non-restraint) = -20121.6134
EKCMT = 1763.0115 VIRIAL = 1544.0281 VOLUME = 60897.5407
Density = 1.0064
Ewald error estimate: 0.2382E-03
------------------------------------------------------------------------------
NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 296.35 PRESS = 110.7
Etot = -16057.6532 EKtot = 3599.6490 EPtot = -19657.3022
BOND = 30.8410 ANGLE = 58.2581 DIHED = 12.1947
1-4 NB = 11.5910 1-4 EEL = 117.8026 VDWAALS = 2912.6727
EELEC = -22859.3007 EHBOND = -14.3767 RESTRAINT = 73.0151
EAMBER (non-restraint) = -19730.3173
EKCMT = 1758.7225 VIRIAL = 1611.1855 VOLUME = 61730.0914
Density = 0.9928
Ewald error estimate: 0.1125E-04
------------------------------------------------------------------------------
NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 296.91 PRESS = 113.4
Etot = -16058.9432 EKtot = 3606.4863 EPtot = -19665
NSTEP = 4100 TIME(PS) = 8.200 TEMP(K) = 302.58 PRESS = -39.0
Etot = -16058.2017 EKtot = 3675.3142 EPtot = -19733.5159
BOND = 24.1427 ANGLE = 57.9886 DIHED = 12.5518
1-4 NB = 11.7183 1-4 EEL = 118.9185 VDWAALS = 2908.3862
EELEC = -22920.5243 EHBOND = -18.8964 RESTRAINT = 72.1987
EAMBER (non-restraint) = -19805.7146
EKCMT = 1788.7238 VIRIAL = 1840.1607 VOLUME = 61153.7028
Density = 1.0022
Ewald error estimate: 0.4617E-04
------------------------------------------------------------------------------
NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 299.49 PRESS = 24.1
Etot = -16053.6945 EKtot = 3637.7841 EPtot = -19691
NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 299.04 PRESS = -132.7
Etot = -16066.9466 EKtot = 3632.3606 EPtot = -19699.3072
BOND = 21.7006 ANGLE = 66.9299 DIHED = 12.9087
1-4 NB = 12.0713 1-4 EEL = 118.5319 VDWAALS = 2841.1322
EELEC = -22830.7938 EHBOND = -18.6840 RESTRAINT = 76.8961
EAMBER (non-restraint) = -19776.2032
EKCMT = 1788.8251 VIRIAL = 1964.7437 VOLUME = 61382.3176
Density = 0.9984
Ewald error estimate: 0.9317E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 4300 TIME(PS) = 8.600 TEMP(K) = 298.07 PRESS = -32.2
Etot = -16078.6313 EKtot = 3620.5709 EPtot = -19699.2022
BOND = 21.1731 ANGLE = 67.2665 DIHED = 12.8988
1-4 NB = 12.0932 1-4 EEL = 118.5607 VDWAALS = 2876.7259
EELEC = -22863.9619 EHBOND = -24.1518 RESTRAINT = 80.1932
EAMBER (non-restraint) = -19779.3954
EKCMT = 1800.2442 VIRIAL = 1842.9091 VOLUME = 61385.2405
Density = 0.9984
Ewald error estimate: 0.5173E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 300.94 PRESS = -35.0
Etot = -16077.0704 EKtot = 3655.3849 EPtot = -19732.4553
BOND = 22.0117 ANGLE = 62.0813 DIHED = 12.2128
1-4 NB = 12.1085 1-4 EEL = 117.7494 VDWAALS = 2893.9705
EELEC = -22907.7335 EHBOND = -19.5681 RESTRAINT = 74.7121
EAMBER (non-restraint) = -19807.1674
EKCMT = 1849.3649 VIRIAL = 1895.6963 VOLUME = 61372.1350
Density = 0.9986
Ewald error estimate: 0.1499E-03
------------------------------------------------------------------------------
NSTEP = 4900 TIME(PS) = 9.800 TEMP(K) = 301.56 PRESS = -267.0
Etot = -16021.2693 EKtot = 3662.9566 EPtot = -19684
NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 291.18 PRESS = -62.5
Etot = -16376.3761 EKtot = 3536.9090 EPtot = -19913.2852
BOND = 23.1701 ANGLE = 52.9043 DIHED = 12.9515
1-4 NB = 12.1626 1-4 EEL = 117.7717 VDWAALS = 2974.7321
EELEC = -23158.2046 EHBOND = -14.4305 RESTRAINT = 65.6575
EAMBER (non-restraint) = -19978.9427
EKCMT = 1750.0466 VIRIAL = 1832.4225 VOLUME = 61002.7364
Density = 1.0046
Ewald error estimate: 0.2210E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 294.94 PRESS = 110.8
Etot = -16308.0919 EKtot = 3582.5897 EPtot = -19890.6817
BOND = 20.3404 ANGLE = 58.2984 DIHED = 12.8047
1-4 NB = 11.6714 1-4 EEL = 118.2089 VDWAALS = 2988.4864
EELEC = -23162.7082 EHBOND = -16.0970 RESTRAINT = 78.3135
EAMBER (non-restraint) = -19968.9951
EKCMT = 1808.7923 VIRIAL = 1662.6724 VOLUME = 61081.6401
Density = 1.0033
Ewald error estimate: 0.2178E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 297.84 PRESS = -13.5
Etot = -16252.2969 EKtot = 3617.7499 EPtot = -19870.0468
BOND = 21.7231 ANGLE = 59.0961 DIHED = 12.7148
1-4 NB = 12.1349 1-4 EEL = 118.3781 VDWAALS = 3053.2850
EELEC = -23195.1444 EHBOND = -18.5861 RESTRAINT = 66.3517
EAMBER (non-restraint) = -19936.3985
EKCMT = 1792.4695 VIRIAL = 1810.4549 VOLUME = 61596.6023
Density = 0.9950
Ewald error estimate: 0.1149E-03
------------------------------------------------------------------------------
Density = 0.9950
Ewald error estimate: 0.1149E-03
------------------------------------------------------------------------------
NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 295.89 PRESS = -55.6
Etot = -16109.4734 EKtot = 3594.0953 EPtot = -19703.5688
BOND = 17.1019 ANGLE = 60.7667 DIHED = 12.4532
1-4 NB = 11.0997 1-4 EEL = 117.4511 VDWAALS = 2908.1082
EELEC = -22878.1859 EHBOND = -17.1831 RESTRAINT = 64.8193
EAMBER (non-restraint) = -19768.3881
EKCMT = 1753.6909 VIRIAL = 1827.8214 VOLUME = 61764.3190
Density = 0.9923
Ewald error estimate: 0.7369E-04
------------------------------------------------------------------------------
non-restraint) = -19816.7780
EKCMT = 1771.6982 VIRIAL = 1682.3471 VOLUME = 61588.4820
Density = 0.9951
Ewald error estimate: 0.1833E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 296.66 PRESS = 314.2
Etot = -16120.5203 EKtot = 3603.3967 EPtot = -19723.9170
BOND = 14.6024 ANGLE = 74.2347 DIHED = 12.8952
1-4 NB = 11.1723 1-4 EEL = 119.0475 VDWAALS = 2965.0164
EELEC = -22987.4342 EHBOND = -16.7037 RESTRAINT = 83.2524
EAMBER (non-restraint) = -19807.1694
EKCMT = 1770.6585 VIRIAL = 1353.1471 VOLUME = 61534.4189
Density = 0.9960
Ewald error estimate: 0.1747E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 295.89 PRESS = -55.6
Etot = -16109.4734 EKtot = 3594.0953 EPtot = -19703.5688
BOND = 17.1019 ANGLE = 60.7667 DIHED = 12.4532
1-4 NB = 11.0997 1-4 EEL = 117.4511 VDWAALS = 2908.1082
EELEC = -22878.1859 EHBOND = -17.1831 RESTRAINT = 64.8193
EAMBER (non-restraint) = -19768.3881
EKCMT = 1753.6909 VIRIAL = 1827.8214 VOLUME = 61764.3190
NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 299.21 PRESS = -198.3
Etot = -16168.7909 EKtot = 3634.4125 EPtot = -19803.2034
BOND = 16.8396 ANGLE = 61.9656 DIHED = 12.7052
1-4 NB = 11.7811 1-4 EEL = 117.7968 VDWAALS = 2889.6331
EELEC = -22973.7448 EHBOND = -20.0581 RESTRAINT = 79.8780
EAMBER (non-restraint) = -19883.0814
EKCMT = 1801.72
NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 294.94 PRESS = 110.8
Etot = -16308.0919 EKtot = 3582.5897 EPtot = -19890.6817
BOND = 20.3404 ANGLE = 58.2984 DIHED = 12.8047
1-4 NB = 11.6714 1-4 EEL = 118.2089 VDWAALS = 2988.4864
EELEC = -23162.7082 EHBOND = -16.0970 RESTRAINT = 78.3135
EAMBER (non-restraint) = -19968.9951
EKCMT = 1808.7923 VIRIAL = 1662.6724 VOLUME = 61081.6401
Density = 1.0033
Ewald error estimate: 0.2178E-04
------------------------------------------------------------------------------
NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 294.94 PRESS = 110.8
Etot = -16308.0919 EKtot = 3582.5897 EPtot = -19890.6817
BOND = 20.3404 ANGLE = 58.2984 DIHED = 12.8047
1-4 NB = 11.6714 1-4 EEL = 118.2089 VDWAALS = 2988.4864
EELEC = -23162.7082 EHBOND = -16.0970 RESTRAINT = 78.3135
EAMBER (non-restraint) = -19968.9951
EKCMT = 1808.7923 VIRIAL = 1662.6724 VOLUME = 61081.6401
NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 291.18 PRESS = -62.5
Etot = -16376.3761 EKtot = 3536.9090 EPtot = -19913.2852
BOND = 23.1701 ANGLE = 52.9043 DIHED = 12.9515
1-4 NB = 12.1626 1-4 EEL = 117.7717 VDWAALS = 2974.7321
EELEC = -23158.2046 EHBOND = -14.4305 RESTRAINT = 65.6575
EAMBER (non-restraint) = -19978.9427
EKCMT = 1750.0466 VIRIAL = 1832.4225 VOLUME = 61002.7364
Density = 1.0046
Ewald error estimate: 0.2210E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 295.07 PRESS = 67.2
Etot = -16152.7131 EKtot = 3584.1428 EPtot = -19736.8560
BOND = 14.9171 ANGLE = 71.4735 DIHED = 13.7824
1-4 NB = 12.1740 1-4 EEL = 118.2954 VDWAALS = 2967.8787
EELEC = -22993.5264 EHBOND = -21.7727 RESTRAINT = 79.9220
EAMBER (non-restraint) = -19816.7780
EKCMT = 1771.6982 VIRIAL = 1682.3471 VOLUME = 61588.4820
Density = 0.9951
Ewald error estimate: 0.1833E-04
------------------------------------------------------------------------------
Density = 1.0033
Ewald error estimate: 0.2178E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 297.84 PRESS = -13.5
Etot = -16252.2969 EKtot = 3617.7499 EPtot = -19870.0468
BOND = 21.7231 ANGLE = 59.0961 DIHED = 12.7148
1-4 NB = 12.1349 1-4 EEL = 118.3781 VDWAALS = 3053.2850
EELEC = -23195.1444 EHBOND = -18.5861 RESTRAINT = 66.3517
EAMBER (non-restraint) = -19936.3985
EKCMT = 1792.4695 VIRIAL = 1810.4549 VOLUME = 61596.6023
Density = 0.9950
Ewald error estimate: 0.1149E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 295.78 PRESS = 94.2
Etot = -16207.6912 EKtot = 3592.7668 EPtot = -19800.4580
BOND = 20.1497 ANGLE = 62.8949 DIHED = 13.0231
1-4 NB = 12.1982 1-4 EEL = 118.8349 VDWAALS = 3010.3008
EELEC = -23094.2548 EHBOND = -18.4501 RESTRAINT = 74.8452
EAMBER (non-restraint) = -19875.3033
EKCMT = 1810.6152 VIRIAL = 1684.9117 VOLUME = 61833.7585
Density = 0.9911
Ewald error estimate: 0.1201E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 299.21 PRESS = -198.3
Etot = -16168.7909 EKtot = 3634.4125 EPtot = -19803.2034
BOND = 16.8396 ANGLE = 61.9656 DIHED = 12.7052
1-4 NB = 11.7811 1-4 EEL = 117.7968 VDWAALS = 2889.6331
EELEC = -22973.7448 EHBOND = -20.0581 RESTRAINT = 79.8780
EAMBER (non-restraint) = -19883.0814
EKCMT = 1801.7260 VIRIAL = 2065.5985 VOLUME = 61629.8626
Density = 0.9944
Ewald error estimate: 0.1091E-04
------------------------------------------------------------------------------
NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 295.07 PRESS = 67.2
Etot = -16152.7131 EKtot = 3584.1428 EPtot = -19736
NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 295.07 PRESS = 67.2
Etot = -16152.7131 EKtot = 3584.1428 EPtot = -19736.8560
BOND = 14.9171 ANGLE = 71.4735 DIHED = 13.7824
1-4 NB = 12.1740 1-4 EEL = 118.2954 VDWAALS = 2967.8787
EELEC = -22993.5264 EHBOND = -21.7727 RESTRAINT = 79.9220
EAMBER (non-restraint) = -19816.7780
EKCMT = 1771.6982 VIRIAL = 1682.3471 VOLUME = 61588.4820
Density = 0.9951
Ewald error estimate: 0.1833E-04
------------------------------------------------------------------------------
NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 296.66 PRESS = 314.2
Etot = -16120.5203 EKtot = 3603.3967 EPtot = -19723.9170
BOND = 14.6024 ANGLE = 74.2347 DIHED = 12.8952
1-4 NB = 11.1723 1-4 EEL = 119.0475 VDWAALS = 2965.0164
EELEC = -22987.4342 EHBOND = -16.7037 RESTRAINT = 83.2524
EAMBER (non-restraint) = -19807.1694
EKCMT = 1770.6585 VIRIAL = 1353.1471 VOLUME = 61534.4189
Density = 0.9960
Ewald error estimate: 0.1747E-03
------------------------------------------------------------------------------
Density = 0.9974
Ewald error estimate: 0.1548E-03
------------------------------------------------------------------------------
Density = 0.9960
Ewald error estimate: 0.1747E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 295.89 PRESS = -55.6
Etot = -16109.4734 EKtot = 3594.0953 EPtot = -19703.5688
BOND = 17.1019 ANGLE = 60.7667 DIHED = 12.4532
1-4 NB = 11.0997 1-4 EEL = 117.4511 VDWAALS = 2908.1082
EELEC = -22878.1859 EHBOND = -17.1831 RESTRAINT = 64.8193
EAMBER (non-restraint) = -19768.3881
EKCMT = 1753.6909 VIRIAL = 1827.8214 VOLUME = 61764.3190
Density = 0.9923
Ewald error estimate: 0.7369E-04
------------------------------------------------------------------------------
NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 297.84 PRESS = -13.5
Etot = -16252.2969 EKtot = 3617.7499 EPtot = -19870.0468
BOND = 21.7231 ANGLE = 59.0961 DIHED = 12.7148
1-4 NB = 12.1349 1-4 EEL = 118.3781 VDWAALS = 3053.2850
EELEC = -23195.1444 EHBOND = -18.5861 RESTRAINT = 66.3517
EAMBER (non-restraint) = -19936.3985
EKCMT = 1792.4695 VIRIAL = 1810.4549 VOLUME = 61596.6023
Density = 0.9950
Ewald error estimate: 0.1149E-03
------------------------------------------------------------------------------
NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) = 297.85 PRESS = 179.2
Etot = -16104.5084 EKtot = 3617.9368 EPtot = -19722
NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 295.78 PRESS = 94.2
Etot = -16207.6912 EKtot = 3592.7668 EPtot = -19800.4580
BOND = 20.1497 ANGLE = 62.8949 DIHED = 13.0231
1-4 NB = 12.1982 1-4 EEL = 118.8349 VDWAALS = 3010.3008
EELEC = -23094.2548 EHBOND = -18.4501 RESTRAINT = 74.8452
EAMBER (non-restraint) = -19875.3033
EKCMT = 1810.6152 VIRIAL = 1684.9117 VOLUME = 61833.7585
Density = 0.9911
Ewald error estimate: 0.1201E-03
------------------------------------------------------------------------------
NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 299.21 PRESS = -198.3
Etot = -16168.7909 EKtot = 3634.4125 EPtot = -19803
NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 302.69 PRESS = -149.5
Etot = -16122.1150 EKtot = 3676.6989 EPtot = -19798.8138
BOND = 18.6588 ANGLE = 62.5456 DIHED = 12.4555
1-4 NB = 12.0693 1-4 EEL = 118.3628 VDWAALS =
NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 295.07 PRESS = 67.2
Etot = -16152.7131 EKtot = 3584.1428 EPtot = -19736.8560
BOND = 14.9171 ANGLE = 71.4735 DIHED = 13.7824
1-4 NB = 12.1740 1-4 EEL = 118.2954 VDWAALS = 2967.8787
EELEC = -22993.5264 EHBOND = -21.7727 RESTRAINT = 79.9220
EAMBER (non-restraint) = -19816.7780
EKCMT = 1771.6982 VIRIAL = 1682.3471 VOLUME = 61588.4820
Density = 0.9951
Ewald error estimate: 0.1833E-04
------------------------------------------------------------------------------
52 VIRIAL = 1684.9117 VOLUME = 61833.7585
Density = 0.9911
Ewald error estimate: 0.1201E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 299.21 PRESS = -198.3
Etot = -16168.7909 EKtot = 3634.4125 EPtot = -19803.2034
BOND = 16.8396 ANGLE = 61.9656 DIHED = 12.7052
1-4 NB = 11.7811 1-4 EEL = 117.7968 VDWAALS = 2889.6331
EELEC = -22973.7448 EHBOND = -20.0581 RESTRAINT = 79.8780
EAMBER (non-restraint) = -19883.0814
EKCMT = 1801.7260 VIRIAL = 2065.5985 VOLUME = 61629.8626
Density = 0.9944
Ewald error estimate: 0.1091E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 295.07 PRESS = 67.2
Etot = -16152.7131 EKtot = 3584.1428 EPtot = -19736.8560
BOND = 14.9171 ANGLE = 71.4735 DIHED = 13.7824
1-4 NB = 12.1740 1-4 EEL = 118.2954 VDWAALS = 2967.8787
EELEC = -22993.5264 EHBOND = -21.7727 RESTRAINT = 79.9220
EAMBER (non-restraint) = -19816.7780
EKCMT = 1771.6982 VIRIAL = 1682.3471 VOLUME = 61588.4820
Density = 0.9951
Ewald error estimate: 0.1833E-04
------------------------------------------------------------------------------
Density = 0.9887
Ewald error estimate: 0.1289E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 6400 TIME(PS) = 12.800 TEMP(K) = 301.25 PRESS = 9.8
Etot = -16044.5870 EKtot = 3659.2170 EPtot = -19703.8040
BOND = 22.9011 ANGLE = 63.6321 DIHED = 13.1121
1-4 NB = 11.6919 1-4 EEL = 118.4716 VDWAALS = 2935.6863
EELEC = -22910.9566 EHBOND = -21.4984 RESTRAINT = 63.1559
EAMBER (non-restraint) = -19766.9599
EKCMT = 1790.4543 VIRIAL = 1777.3884 VOLUME = 61890.0701
Density = 0.9902
Ewald error estimate: 0.1502E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 295.07 PRESS = 67.2
Etot = -16152.7131 EKtot = 3584.1428 EPtot = -19736.8560
BOND = 14.9171 ANGLE = 71.4735 DIHED = 13.7824
1-4 NB = 12.1740 1-4 EEL = 118.2954 VDWAALS =
NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 302.69 PRESS = -149.5
Etot = -16122.1150 EKtot = 3676.6989 EPtot = -19798.8138
BOND = 18.6588 ANGLE = 62.5456 DIHED = 12.4555
1-4 NB = 12.0693 1-4 EEL = 118.3628 VDWAALS = 2927.0309
EELEC = -22999.1357 EHBOND = -20.5561 RESTRAINT = 69.7549
EAMBER (non-restraint) = -19868.5688
EKCMT = 1821.6373 VIRIAL = 2021.0989 VOLUME = 61775.1256
NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 296.66 PRESS = 314.2
Etot = -16120.5203 EKtot = 3603.3967 EPtot = -19723.9170
BOND = 14.6024 ANGLE = 74.2347 DIHED = 12.8952
1-4 NB = 11.1723 1-4 EEL = 119.0475 VDWAALS =
NSTEP = 2100 TIME(PS) = 4.200 TEMP(K) = 296.66 PRESS = -57.1
Etot = -16106.3725 EKtot = 3603.5007 EPtot = -19709.8731
BOND = 17.8142 ANGLE = 65.1840 DIHED = 12.9929
1-4 NB = 12.0696 1-4 EEL = 117.4984 VDWAALS = 2906.6599
EELEC = -22893.7973 EHBOND = -21.9984 RESTRAINT = 73.7037
EAMBER (non-restraint) = -19783.5769
EKCMT = 1734.0786 VIRIAL = 1810.4301 VOLUME = 61960.9520
NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 295.89 PRESS = -55.6
Etot = -16109.4734 EKtot = 3594.0953 EPtot = -19703.5688
BOND = 17.1019 ANGLE = 60.7667 DIHED = 12.4532
1-4 NB = 11.0997 1-4 EEL = 117.4511 VDWAALS =
NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 296.72 PRESS = 115.0
Etot = -16106.9390 EKtot = 3604.1500 EPtot = -19711.0890
BOND = 20.9204 ANGLE = 60.5616 DIHED = 12.2813
1-4 NB = 11.7702 1-4 EEL = 117.2431 VDWAALS = 2960.4359
EELEC = -22937.4984 EHBOND = -22.0663 RESTRAINT = 65.2631
EAMBER (non-restraint) = -19776.3521
EKCMT = 1732.9480 VIRIAL = 1579.8743 VOLUME = 61669.3808
NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 302.69 PRESS = -149.5
Etot = -16122.1150 EKtot = 3676.6989 EPtot = -19798.8138
BOND = 18.6588 ANGLE = 62.5456 DIHED = 12.4555
1-4 NB = 12.0693 1-4 EEL = 118.3628 VDWAALS = 2927.0309
EELEC = -22999.1357 EHBOND = -20.5561 RESTRAINT = 69.7549
EAMBER (non-restraint) = -19868.5688
EKCMT = 1821.6373 VIRIAL = 2021.0989 VOLUME = 61775.1256
Density = 0.9921
Ewald error estimate: 0.7570E-04
------------------------------------------------------------------------------
non-restraint) = -19794.4458
EKCMT = 1766.0512 VIRIAL = 1528.3236 VOLUME = 61447.1737
Density = 0.9974
Ewald error estimate: 0.1548E-03
------------------------------------------------------------------------------
NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 302.69 PRESS = -149.5
Etot = -16122.1150 EKtot = 3676.6989 EPtot = -19798.8138
BOND = 18.6588 ANGLE = 62.5456 DIHED = 12.4555
1-4 NB = 12.0693 1-4 EEL = 118.3628 VDWAALS = 2927.0309
EELEC = -22999.1357 EHBOND = -20.5561 RESTRAINT = 69.7549
EAMBER (non-restraint) = -19868.5688
EKCMT = 1821.6373 VIRIAL = 2021.0989 VOLUME = 61775.1256
Density = 0.9921
Ewald error estimate: 0.7570E-04
------------------------------------------------------------------------------
NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) = 297.85 PRESS = 179.2
Etot = -16104.5084 EKtot = 3617.9368 EPtot = -19722.4451
BOND = 17.2713 ANGLE = 70.8901 DIHED = 12.8652
1-4 NB = 12.1101 1-4 EEL = 118.2195 VDWAALS = 2946.3807
EELEC = -22951.6266 EHBOND = -20.5562 RESTRAINT = 72.0007
EAMBER (non-restraint) = -19794.4458
EKCMT = 1766.0512 VIRIAL = 1528.3236 VOLUME = 61447.1737
Density = 0.9974
Ewald error estimate: 0.1548E-03
------------------------------------------------------------------------------
Density = 0.9923
Ewald error estimate: 0.7369E-04
------------------------------------------------------------------------------
NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 298.50 PRESS = -16.1
Etot = -16065.8441 EKtot = 3625.8513 EPtot = -19691
NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 302.69 PRESS = -149.5
Etot = -16122.1150 EKtot = 3676.6989 EPtot = -19798.8138
BOND = 18.6588 ANGLE = 62.5456 DIHED = 12.4555
1-4 NB = 12.0693 1-4 EEL = 118.3628 VDWAALS = 2927.0309
EELEC = -22999.1357 EHBOND = -20.5561 RESTRAINT = 69.7549
EAMBER (non-restraint) = -19868.5688
EKCMT = 1821.6373 VIRIAL = 2021.0989 VOLUME = 61775.1256
Density = 0.9921
Ewald error estimate: 0.7570E-04
------------------------------------------------------------------------------
NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 302.69 PRESS = -149.5
Etot = -16122.1150 EKtot = 3676.6989 EPtot = -19798.8138
BOND = 18.6588 ANGLE = 62.5456 DIHED = 12.4555
1-4 NB = 12.0693 1-4 EEL = 118.3628 VDWAALS = 2927.0309
EELEC = -22999.1357 EHBOND = -20.5561 RESTRAINT = 69.7549
EAMBER (non-restraint) = -19868.5688
EKCMT = 1821.6373 VIRIAL = 2021.0989 VOLUME = 61775.1256
Density = 0.9921
Ewald error estimate: 0.7570E-04
------------------------------------------------------------------------------
Density = 0.9963
Ewald error estimate: 0.9641E-05
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 298.50 PRESS = -16.1
Etot = -16065.8441 EKtot = 3625.8513 EPtot = -19691.6954
BOND = 18.9011 ANGLE = 66.9215 DIHED = 13.1981
1-4 NB = 12.2652 1-4 EEL = 119.2297 VDWAALS = 2874.5667
EELEC = -22858.7859 EHBOND = -19.6096 RESTRAINT = 81.6179
EAMBER (non-restraint) = -19773.3133
EKCMT = 1792.3309 VIRIAL = 1813.6683 VOLUME = 61514.0908
Density = 0.9963
Ewald error estimate: 0.8593E-04
------------------------------------------------------------------------------
NSTEP = 7400 TIME(PS) = 14.800 TEMP(K) = 301.29 PRESS = 50.3
Etot = -16075.9231 EKtot = 3659.6795 EPtot = -19735.6025
BOND = 22.7665 ANGLE = 64.3826 DIHED = 12.8686
1-4 NB = 11.6065 1-4 EEL = 117.7269 VDWAALS = 2939.7027
EELEC = -22945.8745 EHBOND = -20.6463 RESTRAINT = 61.8645
EAMBER (non-restraint) = -19797.4670
EKCMT = 1817.1831 VIRIAL = 1750.2368 VOLUME = 61600.3344
Density = 0.9949
Ewald error estimate: 0.1395E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 296.66 PRESS = 314.2
Etot = -16120.5203 EKtot = 3603.3967 EPtot = -19723.9170
BOND = 14.6024 ANGLE = 74.2347 DIHED = 12.8952
1-4 NB = 11.1723 1-4 EEL = 119.0475 VDWAALS = 2965.0164
EELEC = -22987.4342 EHBOND = -16.7037 RESTRAINT = 83.2524
EAMBER (non-restraint) = -19807.1694
EKCMT = 1770.6585 VIRIAL = 1353.1471 VOLUME = 61534.4189
Density = 0.9960
Ewald error estimate: 0.1747E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 295.89 PRESS = -55.6
Etot = -16109.4734 EKtot = 3594.0953 EPtot = -19703.5688
BOND = 17.1019 ANGLE = 60.7667 DIHED = 12.4532
1-4 NB = 11.0997 1-4 EEL = 117.4511 VDWAALS = 2908.1082
EELEC = -22878.1859 EHBOND = -17.1831 RESTRAINT = 64.8193
EAMBER (non-restraint) = -19768.3881
EKCMT = 1753.6909 VIRIAL = 1827.8214 VOLUME = 61764.3190
Density = 0.9923
Ewald error estimate: 0.7369E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 7700 TIME(PS) = 15.400 TEMP(K) = 302.39 PRESS = -128.4
Etot = -16085.4629 EKtot = 3673.0777 EPtot = -19758.5407
BOND = 17.6820 ANGLE = 66.9167 DIHED = 12.1583
1-4 NB = 12.2732 1-4 EEL = 118.9892 VDWAALS = 2872.4093
EELEC = -22909.7137 EHBOND = -19.6282 RESTRAINT = 70.3725
EAMBER (non-restraint) = -19828.9131
EKCMT = 1835.4051 VIRIAL = 2005.5300 VOLUME = 61349.8032
Density = 0.9990
Ewald error estimate: 0.2154E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 7800 TIME(PS) = 15.600 TEMP(K) = 300.86 PRESS = -43.6
Etot = -16103.2843 EKtot = 3654.4603 EPtot = -19757.7446
BOND = 16.6726 ANGLE = 65.3386 DIHED = 12.4743
1-4 NB = 11.6758 1-4 EEL = 117.4053 VDWAALS = 2927.4282
EELEC = -22955.6911 EHBOND = -21.4716 RESTRAINT = 68.4233
EAMBER (non-restraint) = -19826.1679
EKCMT = 1832.5822 VIRIAL = 1890.4299 VOLUME = 61389.7568
Density = 0.9983
Ewald error estimate: 0.1701E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 297.10 PRESS = 17.2
Etot = -16082.5742 EKtot = 3608.7498 EPtot = -19691.3241
BOND = 21.6538 ANGLE = 66.3350 DIHED = 12.4619
1-4 NB = 11.9245 1-4 EEL = 118.7729 VDWAALS = 2835.7659
EELEC = -22807.6470 EHBOND = -19.2310 RESTRAINT = 68.6399
EAMBER (non-restraint) = -19759.9640
EKCMT = 1767.2645 VIRIAL = 1744.4668 VOLUME = 61513.1370
Density = 0.9963
Ewald error estimate: 0.9641E-05
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 298.50 PRESS = -16.1
Etot = -16065.8441 EKtot = 3625.8513 EPtot = -19691
NSTEP = 2100 TIME(PS) = 4.200 TEMP(K) = 296.66 PRESS = -57.1
Etot = -16106.3725 EKtot = 3603.5007 EPtot = -19709.8731
BOND = 17.8142 ANGLE = 65.1840 DIHED = 12.9929
1-4 NB = 12.0696 1-4 EEL = 117.4984 VDWAALS = 2906.6599
EELEC = -22893.7973 EHBOND = -21.9984 RESTRAINT = 73.7037
EAMBER (non-restraint) = -19783.5769
EKCMT = 1734.0786 VIRIAL = 1810.4301 VOLUME = 61960.9520
Density = 0.9891
Ewald error estimate: 0.8678E-04
------------------------------------------------------------------------------
NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 296.72 PRESS = 115.0
Etot = -16106.9390 EKtot = 3604.1500 EPtot = -19711.0890
BOND = 20.9204 ANGLE = 60.5616 DIHED = 12.2813
1-4 NB = 11.7702 1-4 EEL = 117.2431 VDWAALS = 2960.4359
EELEC = -22937.4984 EHBOND = -22.0663 RESTRAINT = 65.2631
EAMBER (non-restraint) = -19776.3521
EKCMT = 1732.9480 VIRIAL = 1579.8743 VOLUME = 61669.3808
Density = 0.9938
Ewald error estimate: 0.1318E-03
------------------------------------------------------------------------------
Density = 0.9963
Ewald error estimate: 0.9641E-05
------------------------------------------------------------------------------
NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 298.96 PRESS = 201.2
Etot = -16059.0581 EKtot = 3631.4261 EPtot = -19690.4842
BOND = 21.9665 ANGLE = 59.4112 DIHED = 12.4594
1-4 NB = 12.6793 1-4 EEL = 119.5017 VDWAALS = 2994.9507
EELEC = -22960.5037 EHBOND = -19.0671 RESTRAINT = 68.1177
EAMBER (non-restraint) = -19758.6020
EKCMT = 1795.0730 VIRIAL = 1524.8496 VOLUME = 62205.3834
Density = 0.9852
Ewald error estimate: 0.2387E-03
------------------------------------------------------------------------------
NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 302.31 PRESS = 116.6
Etot = -16089.7882 EKtot = 3672.0937 EPtot = -19761
NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 295.75 PRESS = 242.0
Etot = -16063.1159 EKtot = 3592.4379 EPtot = -19655.5538
BOND = 12.1558 ANGLE = 76.9015 DIHED = 12.7654
1-4 NB = 12.5409 1-4 EEL = 119.2507 VDWAALS = 2922.6763
EELEC = -22862.0917 EHBOND = -18.9703 RESTRAINT = 69.2177
EAMBER (non-restraint) = -19724.7715
EKCMT = 1755.2238 VIRIAL = 1434.5746 VOLUME = 61365.6006
Density = 0.9987
Ewald error estimate: 0.2368E-04
------------------------------------------------------------------------------
NSTEP = 9100 TIME(PS) = 18.200 TEMP(K) = 300.06 PRESS = 68.2
Etot = -16093.4505 EKtot = 3644.7428 EPtot = -19738
NSTEP = 2100 TIME(PS) = 4.200 TEMP(K) = 296.66 PRESS = -57.1
Etot = -16106.3725 EKtot = 3603.5007 EPtot = -19709.8731
BOND = 17.8142 ANGLE = 65.1840 DIHED = 12.9929
1-4 NB = 12.0696 1-4 EEL = 117.4984 VDWAALS = 2906.6599
EELEC = -22893.7973 EHBOND = -21.9984 RESTRAINT = 73.7037
EAMBER (non-restraint) = -19783.5769
EKCMT = 1734.0786 VIRIAL = 1810.4301 VOLUME = 61960.9520
Density = 0.9891
Ewald error estimate: 0.8678E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 296.72 PRESS = 115.0
Etot = -16106.9390 EKtot = 3604.1500 EPtot = -19711.0890
BOND = 20.9204 ANGLE = 60.5616 DIHED = 12.2813
1-4 NB = 11.7702 1-4 EEL = 117.2431 VDWAALS = 2960.4359
EELEC = -22937.4984 EHBOND = -22.0663 RESTRAINT = 65.2631
EAMBER (non-restraint) = -19776.3521
EKCMT = 1732.9480 VIRIAL = 1579.8743 VOLUME = 61669.3808
Density = 0.9938
Ewald error estimate: 0.1318E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) = 297.85 PRESS = 179.2
Etot = -16104.5084 EKtot = 3617.9368 EPtot = -19722
NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) =
NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 300.20 PRESS = 31.6
Etot = -16057.3817 EKtot = 3646.4014 EPtot = -19703.7831
BOND = 21.6128 ANGLE = 69.6781 DIHED = 13.0657
1-4 NB = 11.7645 1-4 EEL = 118.0026 VDWAALS = 2934.9934
EELEC = -22931.7023 EHBOND = -21.9706 RESTRAINT = 80.7729
EAMBER (non-restraint) = -19784.5559
EKCMT = 1801.5901 VIRIAL = 1759.5369 VOLUME = 61660.4260
Density = 0.9939
Ewald error estimate: 0.8598E-04
-------------------------
NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 297.10 PRESS = 17.2
Etot = -16082.5742 EKtot = 3608.7498 EPtot = -19691
NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) =
NSTEP = 3300 TIME(PS) = 6.600 TEMP(K) = 300.75 PRESS = -39.5
Etot = -16060.5466 EKtot = 3653.1035 EPtot = -19713.6501
BOND = 22.0409 ANGLE = 58.7225 DIHED = 12.8280
1-4 NB = 11.6481 1-4 EEL = 117.4989 VDWAALS = 2901.5168
EELEC = -22875.4483 EHBOND = -21.9377 RESTRAINT = 59.4808
EAMBER (non-restraint) = -19773.1309
EKCMT = 1812.7605 VIRIAL = 1865.4379 VOLUME = 61702.3196
Density = 0.9933
Ewald error estimate: 0.4516E-04
-------------------------
NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 298.50 PRESS = -16.1
Etot = -16065.8441 EKtot = 3625.8513 EPtot = -19691
NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 298.50 PRESS = -16.1
Etot = -16065.8441 EKtot = 3625.8513 EPtot = -19691.6954
BOND = 18.9011 ANGLE = 66.9215 DIHED = 13.1981
1-4 NB = 12.2652 1-4 EEL = 119.2297 VDWAALS = 2874.5667
EELEC = -22858.7859 EHBOND = -19.6096 RESTRAINT = 81.6179
EAMBER (non-restraint) = -19773.3133
EKCMT = 1792.3309 VIRIAL = 1813.6683 VOLUME = 61514.0908
Density = 0.9963
Ewald error estimate: 0.8593E-04
------------------------------------------------------------------------------
61513.1370
Density = 0.9963
Ewald error estimate: 0.9641E-05
------------------------------------------------------------------------------
NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 299.59 PRESS = 72.2
Etot = -16054.4553 EKtot = 3639.0601 EPtot = -19693.5155
BOND = 15.8969 ANGLE = 69.0394 DIHED = 12.4340
1-4 NB = 12.2311 1-4 EEL = 118.7240 VDWAALS = 2884.6317
EELEC = -22850.1201 EHBOND = -18.4427 RESTRAINT = 62.0902
EAMBER (non-restraint) = -19755.6057
EKCMT = 1788.4881 VIRIAL = 1692.5742 VOLUME = 61552.7235
Density = 0.9957
Ewald error estimate: 0.1850E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 300.82 PRESS = 302.2
Etot = -16074.3210 EKtot = 3653.9590 EPtot = -19728.2800
BOND = 22.2906 ANGLE = 70.2966 DIHED = 12.0029
1-4 NB = 12.4133 1-4 EEL = 118.7233 VDWAALS = 2991.8730
EELEC = -23005.8588 EHBOND = -19.8109 RESTRAINT = 69.7899
EAMBER (non-restraint) = -19798.0699
EKCMT = 1874.6187 VIRIAL = 1471.1975 VOLUME = 61822.2161
Density = 0.9913
Ewald error estimate: 0.1913E-03
------------------------------------------------------------------------------
11.7323 1-4 EEL = 117.6006 VDWAALS = 2907.9894
EELEC ------------------------------------------------------------------------------
non-restraint) = -19755.5107
EKCMT = 1819.9082 VIRIAL = 1849.1909 VOLUME = 61962.6681
Density = 0.9891
Ewald error estimate: 0.2165E-03
------------------------------------------------------------------------------
2922.6763
EELEC = -22862.0917 EHBOND = -18.9703 RESTRAINT = 69.2177
EAMBER (non-restraint) = -19724.7715
EKCMT = 1755.2238 VIRIAL = 1434.5746 VOLUME = 61365.6006
Density = 0.9987
Ewald error estimate: 0.2368E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2700 TIME(PS) = 5.400 TEMP(K) = 300.13 PRESS = 142.7
Etot = -16063.7610 EKtot = 3645.5558 EPtot = -19709.3168
BOND = 14.3031 ANGLE = 69.1027 DIHED = 12.8010
1-4 NB = 12.1280 1-4 EEL = 118.3198 VDWAALS = 2933.0584
EELEC = -22931.9548 EHBOND = -17.6134 RESTRAINT = 80.5384
EAMBER (non-restraint) = -19789.8552
EKCMT = 1785.7010 VIRIAL = 1596.5334 VOLUME = 61375.3041
Density = 0.9985
Ewald error estimate: 0.5935E-04
------------------------------------------------------------------------------
Density = 0.9985
Ewald error estimate: 0.5935E-04
------------------------------------------------------------------------------
3012.4898
EELEC = -23040.9131 EHBOND = -20.4475 RESTRAINT = 61.0012
EAMBER (non-restraint) = -19822.8831
EKCMT = 1793.4985 VIRIAL = 1637.8641 VOLUME = 61839.1600
Density = 0.9911
Ewald error estimate: 0.6901E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 9100 TIME(PS) = 18.200 TEMP(K) = 300.06 PRESS = 68.2
Etot = -16093.4505 EKtot = 3644.7428 EPtot = -19738.1933
BOND = 17.6430 ANGLE = 63.4754 DIHED = 12.5717
1-4 NB = 11.7880 1-4 EEL = 118.1599 VDWAALS = 2969.1131
EELEC = -22982.6188 EHBOND = -19.5262 RESTRAINT = 71.2007
EAMBER (non-restraint) = -19809.3940
EKCMT = 1791.1443 VIRIAL = 1699.9435 VOLUME = 61909.4236
Density = 0.9899
Ewald error estimate: 0.5531E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 9200 TIME(PS) = 18.400 TEMP(K) = 294.74 PRESS = 190.6
Etot = -16063.7366 EKtot = 3580.1032 EPtot = -19643.8398
BOND = 21.8872 ANGLE = 65.7601 DIHED = 13.0530
1-4 NB = 11.7529 1-4 EEL = 118.4179 VDWAALS = 2870.7662
EELEC = -22799.2250 EHBOND = -18.6432 RESTRAINT = 72.3911
EAMBER (non-restraint) = -19716.2309
EKCMT = 1752.7989 VIRIAL = 1499.0635 VOLUME = 61665.5221
Density = 0.9938
Ewald error estimate: 0.9692E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 9300 TIME(PS) = 18.600 TEMP(K) = 298.13 PRESS = -201.7
Etot = -16041.9927 EKtot = 3621.2758 EPtot = -19663
NSTEP = 10300 TIME(PS) = 20.600 TEMP(K) = 299.70 PRESS = -78.2
Etot = -16097.8784 EKtot = 3640.3555 EPtot = -19738.2339
BOND = 17.9573 ANGLE = 60.9192 DIHED = 12.7659
1-4 NB = 11.6291 1-4 EEL = 118.4581 VDWAALS = 2881.3587
EELEC = -22895.4932 EHBOND = -17.0151 RESTRAINT = 71.1861
EAMBER (non-restraint) = -19809.4200
EKCMT = 1806.4848 VIRIAL = 1909.4342 VOLUME = 60997.9472
Density = 1.0047
Ewald error estimate: 0.1712E-03
------------------------------------------------------------------------------
NSTEP = 9400 TIME(PS) = 18.800 TEMP(K) = 298.27 PRESS = -2.6
Etot = -16038.6114 EKtot = 3622.9620 EPtot = -19661
NSTEP = 10400 TIME(PS) = 20.800 TEMP(K) = 298.18 PRESS = -11.3
Etot = -16116.4028 EKtot = 3621.8475 EPtot = -19738.2503
BOND = 15.6982 ANGLE = 62.1638 DIHED = 12.7783
1-4 NB = 11.6783 1-4 EEL = 118.5773 VDWAALS = 2875.7164
EELEC = -22878.5348 EHBOND = -20.5020 RESTRAINT = 64.1742
EAMBER (non-restraint) = -19802.4245
EKCMT = 1808.2888 VIRIAL = 1823.2355 VOLUME = 61122.7100
Density = 1.0027
Ewald error estimate: 0.1687E-03
------------------------------------------------------------------------------
NSTEP = 9500 TIME(PS) = 19.000 TEMP(K) = 294.45 PRESS = 188.6
Etot = -16050.8859 EKtot = 3576.6546 EPtot = -19627
NSTEP = 10500 TIME(PS) = 21.000 TEMP(K) = 305.31 PRESS = 249.5
Etot = -16122.7950 EKtot = 3708.5521 EPtot = -19831.3471
BOND = 19.1009 ANGLE = 61.7720 DIHED = 12.9705
1-4 NB = 12.1518 1-4 EEL = 117.9684 VDWAALS = 3002.6081
EELEC = -23104.9095 EHBOND = -16.7935 RESTRAINT = 63.7842
EAMBER (non-restraint) = -19895.1313
EKCMT = 1864.6085 VIRIAL = 1534.6195 VOLUME = 61257.2675
Density = 1.0005
Ewald error estimate: 0.1341E-03
------------------------------------------------------------------------------
NSTEP = 9600 TIME(PS) = 19.200 TEMP(K) = 300.67 PRESS = -80.2
Etot = -16026.3506 EKtot = 3652.1107 EPtot = -19678
NSTEP = 10600 TIME(PS) = 21.200 TEMP(K) = 301.57 PRESS = -73.7
Etot = -16117.3041 EKtot = 3663.0365 EPtot = -19780
NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 295.75 PRESS = 242.0
Etot = -16063.1159 EKtot = 3592.4379 EPtot = -19655.5538
BOND = 12.1558 ANGLE = 76.9015 DIHED = 12.7654
1-4 NB = 12.5409 1-4 EEL = 119.2507 VDWAALS = 2922.6763
EELEC = -22862.0917 EHBOND = -18.9703 RESTRAINT = 69.2177
EAMBER (non-restraint) = -19724.7715
EKCMT = 1755.2238 VIRIAL = 1434.5746 VOLUME = 61365.6006
Density = 0.9987
Ewald error estimate: 0.2368E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 2700 TIME(PS) = 5.400 TEMP(K) = 300.13 PRESS = 142.7
Etot = -16063.7610 EKtot = 3645.5558 EPtot = -19709
NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 298.36 PRESS = 45.1
Etot = -16056.6582 EKtot = 3624.0733 EPtot = -19680.7314
BOND = 23.5086 ANGLE = 62.3724 DIHED = 13.1945
1-4 NB = 11.8920 1-4 EEL = 118.7657 VDWAALS = 2936.8038
EELEC = -22898.0718 EHBOND = -20.2827 RESTRAINT = 71.0861
EAMBER (non-restraint) = -19751.8175
EKCMT = 1807.9416 VIRIAL = 1747.5540 VOLUME = 61983.7981
Density = 0.9887
Ewald error estimate: 0.1970E-04
------------------------------------------------------------------------------
NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 299.59 PRESS = 72.2
Etot = -16054.4553 EKtot = 3639.0601 EPtot = -19693
NSTEP = 3700 TIME(PS) = 7.400 TEMP(K) = 297.68 PRESS = -126.3
Etot = -16035.3839 EKtot = 3615.8194 EPtot = -19651.2033
BOND = 24.6254 ANGLE = 67.3679 DIHED = 12.0088
1-4 NB = 12.0137 1-4 EEL = 117.9023 VDWAALS = 2888.0611
EELEC = -22827.5461 EHBOND = -19.6174 RESTRAINT = 73.9810
EAMBER (non-restraint) = -19725.1842
EKCMT = 1792.0128 VIRIAL = 1960.6920 VOLUME = 61879.8205
Density = 0.9904
Ewald error estimate: 0.5331E-05
------------------------------------------------------------------------------
NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 297.03 PRESS = -29.0
Etot = -16017.3794 EKtot = 3607.8807 EPtot = -19625
NSTEP = 2700 TIME(PS) = 5.400 TEMP(K) = 300.13 PRESS = 142.7
Etot = -16063.7610 EKtot = 3645.5558 EPtot = -19709.3168
BOND = 14.3031 ANGLE = 69.1027 DIHED = 12.8010
1-4 NB = 12.1280 1-4 EEL = 118.3198 VDWAALS = 2933.0584
EELEC = -22931.9548 EHBOND = -17.6134 RESTRAINT = 80.5384
EAMBER (non-restraint) = -19789.8552
EKCMT = 1785.7010 VIRIAL = 1596.5334 VOLUME = 61375.3041
Density = 0.9985
Ewald error estimate: 0.5935E-04
------------------------------------------------------------------------------
NSTEP = 3900 TIME(PS) = 7.800 TEMP(K) = 302.70 PRESS = -21.3
Etot = -16027.7833 EKtot = 3676.8278 EPtot = -19704.6111
BOND = 28.3836 ANGLE = 57.9991 DIHED = 12.5781
1-4 NB = 11.6953 1-4 EEL = 117.1108 VDWAALS = 2921.9649
EELEC = -22899.7900 EHBOND = -18.8580 RESTRAINT = 64.3050
EAMBER (non-restraint) = -19768.9161
EKCMT = 1846.9883 VIRIAL = 1875.5544 VOLUME = 62118.5694
Density = 0.9866
Ewald error estimate: 0.4701E-04
------------------------------------------------------------------------------
NSTEP = 3300 TIME(PS) = 6.600 TEMP(K) = 300.75 PRESS = -39.5
Etot = -16060.5466 EKtot = 3653.1035 EPtot = -19713
NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 298.96 PRESS = 201.2
Etot = -16059.0581 EKtot = 3631.4261 EPtot = -19690.4842
BOND = 21.9665 ANGLE = 59.4112 DIHED = 12.4594
1-4 NB = 12.6793 1-4 EEL = 119.5017 VDWAALS = 2994.9507
EELEC = -22960.5037 EHBOND = -19.0671 RESTRAINT = 68.1177
EAMBER (non-restraint) = -19758.6020
EKCMT = 1795.0730 VIRIAL = 1524.8496 VOLUME = 62205.3834
Density = 0.9852
Ewald error estimate: 0.2387E-03
------------------------------------------------------------------------------
NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 304.36 PRESS = -154.8
Etot = -16050.7559 EKtot = 3696.9652 EPtot = -19747
NSTEP = 3100 TIME(PS) = 6.200 TEMP(K) = 299.83 PRESS = -21.9
Etot = -16047.7260 EKtot = 3641.9436 EPtot = -19689.6697
BOND = 18.4609 ANGLE = 63.4608 DIHED = 11.7817
1-4 NB = 11.7323 1-4 EEL = 117.6006 VDWAALS = 2907.9894
EELEC = -22866.3770 EHBOND = -20.1594 RESTRAINT = 65.8410
EAMBER (non-restraint) = -19755.5107
EKCMT = 1819.9082 VIRIAL = 1849.1909 VOLUME = 61962.6681
Density = 0.9891
Ewald error estimate: 0.2165E-03
------------------------------------------------------------------------------
Density = 0.9933
Ewald error estimate: 0.4516E-04
------------------------------------------------------------------------------
NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 298.96 PRESS = 201.2
Etot = -16059.0581 EKtot = 3631.4261 EPtot = -19690.4842
BOND = 21.9665 ANGLE = 59.4112 DIHED = 12.4594
1-4 NB = 12.6793 1-4 EEL = 119.5017 VDWAALS = 2994.9507
EELEC = -22960.5037 EHBOND = -19.0671 RESTRAINT = 68.1177
EAMBER (non-restraint) = -19758.6020
EKCMT = 1795.0730 VIRIAL = 1524.8496 VOLUME = 62205.3834
Density = 0.9852
Ewald error estimate: 0.2387E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 3100 TIME(PS) = 6.200 TEMP(K) = 299.83 PRESS = -21.9
Etot = -16047.7260 EKtot = 3641.9436 EPtot = -19689.6697
BOND = 18.4609 ANGLE = 63.4608 DIHED = 11.7817
1-4 NB = 11.7323 1-4 EEL = 117.6006 VDWAALS = 2907.9894
EELEC = -22866.3770 EHBOND = -20.1594 RESTRAINT = 65.8410
EAMBER (non-restraint) = -19755.5107
EKCMT = 1819.9082 VIRIAL = 1849.1909 VOLUME = 61962.6681
Density = 0.9891
Ewald error estimate: 0.2165E-03
------------------------------------------------------------------------------
1947
1-4 NB = 11.5910 1-4 EEL = 117.8026 VDWAALS = 2912.6727
EELEC = -22859.3007 EHBOND = -14.3767 RESTRAINT = 73.0151
EAMBER (non-restraint) = -19730.3173
EKCMT = 1758.722
NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 300.82 PRESS = 302.2
Etot = -16074.3210 EKtot = 3653.9590 EPtot = -19728
NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 297.03 PRESS = -29.0
Etot = -16017.3794 EKtot = 3607.8807 EPtot = -19625.2601
BOND = 26.2141 ANGLE = 60.1685 DIHED = 12.7929
1-4 NB =
NSTEP = 4100 TIME(PS) = 8.200 TEMP(K) = 302.58 PRESS = -39.0
Etot = -16058.2017 EKtot = 3675.3142 EPtot = -19733.5159
BOND = 24.1427 ANGLE = 57.9886 DIHED = 12.5518
1-4 NB = 11.7183 1-4 EEL = 118.9185 VDWAALS = 2908.3862
EELEC = -22920.5243 EHBOND = -18.8964 RESTRAINT = 72.1987
EAMBER (non-restraint) = -19805.7146
EKCMT = 1788.723
NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 298.96 PRESS = 201.2
Etot = -16059.0581 EKtot = 3631.4261 EPtot = -19690
NSTEP = 3900 TIME(PS) = 7.800 TEMP(K) = 302.70 PRESS = -21.3
Etot = -16027.7833 EKtot = 3676.8278 EPtot = -19704.6111
BOND = 28.3836 ANGLE = 57.9991 DIHED = 12.5781
1-4 NB =
NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 299.04 PRESS = -132.7
Etot = -16066.9466 EKtot = 3632.3606 EPtot = -19699.3072
BOND = 21.7006 ANGLE = 66.9299 DIHED = 12.9087
1-4 NB = 12.0713 1-4 EEL = 118.5319 VDWAALS = 2841.1322
EELEC = -22830.7938 EHBOND = -18.6840 RESTRAINT = 76.8961
EAMBER (non-restraint) = -19776.2032
EKCMT = 1788.8251 VIRIAL = 1964.7437 VOLUME = 61382.3176
Density = 0.9984
Ewald error estim
NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 296.35 PRESS = 110.7
Etot = -16057.6532 EKtot = 3599.6490 EPtot = -19657.3022
BOND = 30.8410 ANGLE = 58.2581 DIHED = 12.1947
1-4 NB = 11.5910 1-4 EEL = 117.8026 VDWAALS = 2912.6727
EELEC = -22859.3007 EHBOND = -14.3767 RESTRAINT = 73.0151
EAMBER (non-restraint) = -19730.3173
EKCMT = 1758.7225 VIRIAL = 1611.1855 VOLUME = 61730.0914
Density = 0.9928
Ewald error estimate: 0.1125E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
------------------- ----- NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
================================================================================
NSTEP = 10900 TIME(PS) = 21.800 TEMP(K) = 298.92 PRESS =
NSTEP = 11900 TIME(PS) = 23.800 TEMP(K) = 303.06 PRESS = -189.9
Etot = -16077.3739 EKtot = 3681.1237 EPtot = -19758.4976
BOND = 19.6029 ANGLE = 61.4497 DIHED = 12.9652
1-4 NB = 11.9514 1-4 EEL = 118.2648 VDWAALS = 2883.6355
EELEC = -22921.0017 EHBOND = -19.9671 RESTRAINT = 74.6017
EAMBER (non-restraint) = -19833.0993
EKCMT = 1817.0992 VIRIAL = 2069.3965 VOLUME = 61522.6106
Density = 0.9962
Ewald error estimate: 0.2148E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
=====
NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 298.08 PRESS = -94.7
Etot = -16066.4938 EKtot = 3620.6839 EPtot = -19687.1777
BOND = 16.8630 ANGLE = 61.4505 DIHED =
NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 300.16 PRESS = 225.0
Etot = -16040.1518 EKtot = 3645.9867 EPtot = -19686
NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 298.36 PRESS = 45.1
Etot = -16056.6582 EKtot = 3624.0733 EPtot = -19680
NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 300.16 PRESS = 225.0
Etot = -16040.1518 EKtot = 3645.9867 EPtot = -19686
NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 300.82 PRESS = 302.2
Etot = -16074.3210 EKtot = 3653.9590 EPtot = -19728.2800
BOND = 22.2906 ANGLE = 70.2966 DIHED = 12.0029
1-4 NB = 12.4133 1-4 EEL = 118.7233 VDWAALS = 2991.8730
EELEC = -23005.8588 EHBOND = -19.8109 RESTRAINT = 69.7899
EAMBER (non-restraint) = -19798.0699
EKCMT = 1874.6187 VIRIAL = 1471.1975 VOLUME = 61822.2161
Density = 0.9913
Ewald error estimate: 0.1913E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
16 VIRIAL = 1747.5540 VOLUME = 61983.7981
Density = 0.9887
Ewald error estimate: 0.1970E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
12.5992
1-4 NB = 12.3504 1-4 EEL = 118.6454 VDWAALS = 2875.1440
EELEC = -22878.5458 EHBOND = -18.6057 RESTRAINT = 74.0405
EAMBER (non-restraint) = -19790.4800
EKCMT = 1816.9641 VIRIAL = 1885.6333 VOLUME = 61559.0114
Density = 0.9956
Ewald error estimate: 0.9652E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 11300 TIME(PS) = 22.600 TEMP(K) = 296.65 PRESS = 93.6
Etot = -16079.3850 EKtot = 3603.3011 EPtot = -19682.6861
BOND = 22.3846 ANGLE = 58.0498 DIHED = 12.6453
1-4 NB = 11.8794 1-4 EEL = 118.3902 VDWAALS = 2926.5231
EELEC = -22886.0593 EHBOND = -19.7220 RESTRAINT = 73.2228
EAMBER (non-restraint) = -19755.9089
EKCMT = 1793.2874 VIRIAL = 1668.7166 VOLUME = 61607.5810
Density = 0.9948
Ewald error estimate: 0.1681E-03
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 11400 TIME(PS) = 22.800 TEMP(K) = 298.88 PRESS = -63.5
Etot = -16061.8277 EKtot = 3630.3591 EPtot = -19692.1868
BOND = 19.5919 ANGLE = 62.2927 DIHED = 12.8497
1-4 NB = 11.7014 1-4 EEL = 118.6591 VDWAALS = 2886.6194
EELEC = -22853.8466 EHBOND = -16.9607 RESTRAINT = 66.9062
EAMBER (non-restraint) = -19759.0930
EKCMT = 1768.2221 VIRIAL = 1852.8839 VOLUME = 61743.8380
Density = 0.9926
Ewald error estimate: 0.1457E-04
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
==========================================================================
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
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Received on Mon Apr 12 2010 - 03:30:05 PDT
