This could be due to the use of a pmemd executable that isn't
correctly compiled with MPI (e.g. with the -DMPI flag). When you
invoke it as a parallel job, multiple copies of pmemd are started, all
running the same simulation independently and writing to the same
output file.
--Tom
2010/4/12 Juan Carlos <juan.munioz.iiq.csic.es>:
> 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?As
>
> I´m looking forward to reading your wise comments.
>
> Thank you.
> /
> Juan Carlos Muńoz 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
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>
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Received on Mon Apr 12 2010 - 08:30:07 PDT
