Thank you Ross, i like the last suggestion about using the minimized
structure as a reference and not the initial (very first) structure.
sysdmin1/2.out are attached
Ross Walker wrote:
> Hi Taufi,
>
> Can you post the output from your two minimizations. Chances are your
> initial structure is strained in some way. It may not be overlapping atoms,
> it may be a very strained bond etc. Looking at the energy terms in the
> minimization output will help identify the problem. It will also help to set
> ntpr=1 so you get more details.
>
> For the heating try setting nstlim=50, ntpr=1 and ntwx=1. This will save the
> coordinates on every step. Then you can look at it in something like VMD and
> see what is initiating the blow up.
>
> Also for the heating try reducing the restraint weight to 1.0 and giving the
> -ref as the same as the inpcrd file, I.e. the minimized structure.
>
> Good luck,
> Ross
>
>
>> -----Original Message-----
>> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
>> Behalf Of Taufik Al-Sarraj
>> Sent: Wednesday, October 28, 2009 2:17 PM
>> To: AMBER Mailing List
>> Subject: [AMBER] vlimit
>>
>> Hi,
>> a molecular dynamics simulation just crashed giving me an error
>> vlimit exceeded for step 4; vmax = 41.1136
>> vlimit exceeded for step 5; vmax = 154.8294
>>
>> based on previous posts this can either be due to an atom with mass 0
>> (zero) or two overlapping atoms
>> my system is a little large (144000 atoms) so i cannot attach the
>> prmtop
>> or inpcrd files
>>
>> i ran two minimizations and they ran to completion without errors
>>
>> min1
>>
>> System minimization -everything fixed except water and Na+
>>
>> &cntrl
>> imin = 1,
>> maxcyc = 1000,
>> ncyc = 500,
>> ntb = 1,
>> ntr = 1,
>> iwrap = 1,
>> cut = 8
>> /
>> Hold the Surface-linker-DNA fixed
>> 10.0
>> RES 1 41
>> END
>> END
>>
>>
>> Min2
>> System minimization -only the surface is fixed
>>
>> &cntrl
>> imin = 1,
>> maxcyc = 10000,
>> ncyc = 5000,
>> ntb = 1,
>> ntr = 1,
>> restraint_wt=20.0,
>> restraintmask=':2',
>> iwrap = 1,
>> cut = 8
>> /
>>
>> however when i try to run heat1 i get the vlimit error
>>
>> Heating from 0 to 200K -Molecular dynamics 20ps
>> &cntrl
>> imin = 0,
>> irest = 0,
>> ntx = 1,
>> ntr = 1,
>> nstlim = 10000,
>> dt = 0.002,
>> ntc = 2,
>> ntf = 2,
>> ntt = 3,
>> gamma_ln = 1.0,
>> tempi = 0.0,
>> temp0 = 200.0,
>> ntpr = 200,
>> ntwx = 500,
>> ntwr = 1000,
>> ntb = 1,
>> restraint_wt = 10.0,
>> restraintmask = ':1-41',
>> cut = 8.0
>> /
>>
>> i looked the *.prmtop file, i don't have any mass = 0, i do have some
>> LJ
>> constants equal to zero but i hope these are for the water hydrogens
>>
>> i also tried ptraj sys.prmtop script
>>
>> script =
>> {
>> trajin sysdmin2.rst
>> checkoverlap 0.95
>> }
>>
>> but no atoms were found
>>
>> if i run the heat1 script with the following restraintmask = ':2' the
>> simulation runs to completion with no errors!
>>
>> i have a couple of questions:
>> Are there other reasons that can cause a velocity error that i have
>> overlooked?
>>
>> if i set vlimit to say 20, wouldn't this prevent the simulation from
>> crashing? if two atoms are too close, their velocity will be scaled
>> according to the vlimit value, and in few (hundred) steps the two atoms
>> will no longer overlap and the simulation will continue to run..
>>
>> Thanks,
>> Taufik
>>
>>
>>
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
| Run on 10/27/2009 at 13:12:28
File Assignments:
| MDIN: sysdmin1.in
| MDOUT: sysdmin1.out
|INPCRD: sysdran.inpcrd
| PARM: sysd.prmtop
|RESTRT: sysdmin1.rst
| REFC: sysdran.inpcrd
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
System minimization -everything fixed except water and Na+
&cntrl
imin = 1,
maxcyc = 1000,
ncyc = 500,
ntb = 1,
ntr = 1,
ntwr = -100,
iwrap = 1,
cut = 8
/
Hold the Surface-SMCC-DNA fixed
10.0
RES 1 41
END
END
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 46.879
| New format PARM file being parsed.
| Version = 1.000 Date = 10/26/09 Time = 19:49:11
NATOM = 144386 NTYPES = 20 NBONH = 141434 MBONA = 3192
NTHETH = 4095 MTHETA = 4989 NPHIH = 5795 MPHIA = 7980
NHPARM = 0 NPARM = 0 NNB = 211939 NRES = 46602
NBONA = 3192 NTHETA = 4989 NPHIA = 7980 NUMBND = 53
NUMANG = 113 NPTRA = 60 NATYP = 38 NPHB = 1
IFBOX = 1 NMXRS = 2299 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 9761066
| Hollerith 912920
| Integer 3451321
| Max Pairs 6016083
| nblistReal 1732632
| nblist Int 5976110
| Total 153686 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: RECTILINEAR
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
lin
General flags:
imin = 1, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 50, ntrx = 1, ntwr = -100
iwrap = 1, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
Energy minimization:
maxcyc = 1000, ncyc = 500, ntmin = 1
dx0 = 0.01000, drms = 0.00010
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 0
Box X = 93.758 Box Y = 118.869 Box Z = 148.845
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 96 NFFT2 = 120 NFFT3 = 150
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
| MPI Timing options:
| profile_mpi = 0
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
traj
----- READING GROUP 1; TITLE:
Hold the Surface-SMCC-DNA fixed
GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000
GRP 1 RES 1 TO 41
Number of atoms in this group = 4775
----- END OF GROUP READ -----
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
trajectory generated by ptraj
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 46525
| Atom division among processors:
| 0 18050 36098 54146 72194 90242 108290 126338
| 144386
Sum of charges from parm topology file = -0.76209981
Assuming uniform neutralizing plasma
| Running AMBER/MPI version on 8 nodes
--------------------------------------------------------------------------------
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 = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 3550612
| TOTAL SIZE OF NONBOND LIST = 26797540
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.8628E+05 1.4618E+02 6.4447E+03 H507 3384
BOND = 26795.3373 ANGLE = 30387.9418 DIHED = 3892.3386
VDWAALS = 243220.6270 EEL = -310055.0975 HBOND = 0.0000
1-4 VDW = 42046.3572 1-4 EEL = -222564.7627 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
50 -5.1309E+05 6.5394E+00 4.2091E+02 P 4013
BOND = 36046.7984 ANGLE = 24942.7811 DIHED = 3807.8313
VDWAALS = 56716.9670 EEL = -412673.7906 HBOND = 0.0000
1-4 VDW = 5123.9158 1-4 EEL = -235296.3344 RESTRAINT = 8239.6608
EAMBER = -521331.8315
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -5.4591E+05 1.0159E+00 7.9014E+01 P 4043
BOND = 38769.3126 ANGLE = 19008.0599 DIHED = 3583.3222
VDWAALS = 60585.0783 EEL = -448962.3266 HBOND = 0.0000
1-4 VDW = 4190.9857 1-4 EEL = -237205.4681 RESTRAINT = 14120.7034
EAMBER = -560031.0360
NSTEP ENERGY RMS GMAX NAME NUMBER
150 -5.5735E+05 2.0362E+00 6.1101E+02 P 4043
BOND = 39637.4182 ANGLE = 17736.3467 DIHED = 3501.3324
VDWAALS = 64820.2409 EEL = -465418.9099 HBOND = 0.0000
1-4 VDW = 3949.0543 1-4 EEL = -237374.2961 RESTRAINT = 15794.0163
EAMBER = -573148.8135
NSTEP ENERGY RMS GMAX NAME NUMBER
200 -5.6461E+05 2.5614E+00 9.6727E+02 P 4043
BOND = 40398.0083 ANGLE = 16902.3433 DIHED = 3449.0683
VDWAALS = 68190.7029 EEL = -476837.7287 HBOND = 0.0000
1-4 VDW = 3722.5074 1-4 EEL = -237349.1154 RESTRAINT = 16911.1581
EAMBER = -581524.2140
NSTEP ENERGY RMS GMAX NAME NUMBER
250 -5.7088E+05 1.7303E+00 5.4637E+02 P 4043
BOND = 40529.4711 ANGLE = 16262.6267 DIHED = 3408.9368
VDWAALS = 71319.5861 EEL = -486495.4131 HBOND = 0.0000
1-4 VDW = 3536.2345 1-4 EEL = -237344.2890 RESTRAINT = 17900.7967
EAMBER = -588782.8470
NSTEP ENERGY RMS GMAX NAME NUMBER
300 -5.7537E+05 5.4034E-01 1.0035E+02 P 4043
BOND = 40881.2882 ANGLE = 15953.8012 DIHED = 3385.1270
VDWAALS = 74171.4353 EEL = -494245.1859 HBOND = 0.0000
1-4 VDW = 3447.2602 1-4 EEL = -237382.6939 RESTRAINT = 18421.7912
EAMBER = -593788.9680
NSTEP ENERGY RMS GMAX NAME NUMBER
350 -5.7901E+05 1.4961E+00 5.5943E+02 P 4043
BOND = 41539.6086 ANGLE = 15792.7380 DIHED = 3374.9302
VDWAALS = 76992.8504 EEL = -501417.3898 HBOND = 0.0000
1-4 VDW = 3389.8699 1-4 EEL = -237416.8952 RESTRAINT = 18731.9563
EAMBER = -597744.2879
NSTEP ENERGY RMS GMAX NAME NUMBER
400 -5.8234E+05 5.7686E-01 1.4434E+02 P 4043
BOND = 41916.1427 ANGLE = 15624.5379 DIHED = 3383.0114
VDWAALS = 79503.9470 EEL = -507588.0976 HBOND = 0.0000
1-4 VDW = 3352.8993 1-4 EEL = -237449.4387 RESTRAINT = 18914.3278
EAMBER = -601256.9980
NSTEP ENERGY RMS GMAX NAME NUMBER
450 -5.8505E+05 1.2850E+00 4.8124E+02 P 4043
BOND = 42465.7437 ANGLE = 15541.2771 DIHED = 3393.6791
VDWAALS = 81826.4501 EEL = -513157.1805 HBOND = 0.0000
1-4 VDW = 3329.8551 1-4 EEL = -237469.1751 RESTRAINT = 19017.9151
EAMBER = -604069.3505
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -5.8756E+05 3.9306E-01 6.2148E+01 P 4043
BOND = 42846.0019 ANGLE = 15462.8083 DIHED = 3394.9438
VDWAALS = 83920.4375 EEL = -518099.4303 HBOND = 0.0000
1-4 VDW = 3313.7043 1-4 EEL = -237468.1736 RESTRAINT = 19070.2411
EAMBER = -606629.7080
NSTEP ENERGY RMS GMAX NAME NUMBER
550 -5.9966E+05 1.5694E+00 3.0755E+02 O1P 4044
BOND = 45808.0822 ANGLE = 15506.1646 DIHED = 3396.5511
VDWAALS = 97414.1599 EEL = -546824.1965 HBOND = 0.0000
1-4 VDW = 3287.4890 1-4 EEL = -237425.1464 RESTRAINT = 19173.8040
EAMBER = -618836.8962
NSTEP ENERGY RMS GMAX NAME NUMBER
600 -6.0347E+05 1.1700E+00 1.4197E+02 C5' 4047
BOND = 46612.8334 ANGLE = 15461.4137 DIHED = 3398.2524
VDWAALS = 100267.2301 EEL = -554178.8807 HBOND = 0.0000
1-4 VDW = 3298.9639 1-4 EEL = -237436.6878 RESTRAINT = 19111.5449
EAMBER = -622576.8751
NSTEP ENERGY RMS GMAX NAME NUMBER
650 -6.0651E+05 1.0651E+00 8.5289E+01 Ob 1399
BOND = 47279.9230 ANGLE = 15463.5895 DIHED = 3400.3493
VDWAALS = 102743.6475 EEL = -560312.5728 HBOND = 0.0000
1-4 VDW = 3301.7311 1-4 EEL = -237453.6715 RESTRAINT = 19062.5989
EAMBER = -625577.0039
NSTEP ENERGY RMS GMAX NAME NUMBER
700 -6.0980E+05 6.5747E-01 6.9546E+01 C6 4026
BOND = 47781.9020 ANGLE = 15370.2594 DIHED = 3398.1279
VDWAALS = 105545.5681 EEL = -566754.9921 HBOND = 0.0000
1-4 VDW = 3288.8789 1-4 EEL = -237458.0092 RESTRAINT = 19032.8383
EAMBER = -628828.2648
NSTEP ENERGY RMS GMAX NAME NUMBER
750 -6.1254E+05 6.5114E-01 7.8025E+01 C6 4026
BOND = 48364.8176 ANGLE = 15362.0683 DIHED = 3397.8450
VDWAALS = 108128.8515 EEL = -572632.5915 HBOND = 0.0000
1-4 VDW = 3285.1335 1-4 EEL = -237452.3883 RESTRAINT = 19009.8595
EAMBER = -631546.2639
NSTEP ENERGY RMS GMAX NAME NUMBER
800 -6.1455E+05 6.7867E-01 8.3785E+01 N4 4061
BOND = 48748.0518 ANGLE = 15357.9809 DIHED = 3397.8928
VDWAALS = 110001.6162 EEL = -576888.5716 HBOND = 0.0000
1-4 VDW = 3281.8834 1-4 EEL = -237451.5656 RESTRAINT = 19001.3003
EAMBER = -633552.7122
NSTEP ENERGY RMS GMAX NAME NUMBER
850 -6.1641E+05 6.8799E-01 8.6246E+01 N4 4061
BOND = 49135.2040 ANGLE = 15352.1764 DIHED = 3397.7499
VDWAALS = 111780.5548 EEL = -580896.7810 HBOND = 0.0000
1-4 VDW = 3278.0401 1-4 EEL = -237454.6041 RESTRAINT = 18995.4952
EAMBER = -635407.6600
NSTEP ENERGY RMS GMAX NAME NUMBER
900 -6.1806E+05 6.7022E-01 7.9208E+01 C6 4026
BOND = 49490.5930 ANGLE = 15342.9045 DIHED = 3397.5868
VDWAALS = 113428.5547 EEL = -584532.7674 HBOND = 0.0000
1-4 VDW = 3274.0974 1-4 EEL = -237458.4221 RESTRAINT = 18997.5843
EAMBER = -637057.4531
NSTEP ENERGY RMS GMAX NAME NUMBER
950 -6.1962E+05 6.3877E-01 6.4555E+01 C5 4028
BOND = 49846.9594 ANGLE = 15327.7999 DIHED = 3397.3309
VDWAALS = 115051.3937 EEL = -588051.8996 HBOND = 0.0000
1-4 VDW = 3270.5985 1-4 EEL = -237452.7445 RESTRAINT = 18995.4685
EAMBER = -638610.5618
NSTEP ENERGY RMS GMAX NAME NUMBER
1000 -6.2094E+05 6.5168E-01 6.2243E+01 C6 4026
BOND = 50143.4311 ANGLE = 15324.7391 DIHED = 3397.3383
VDWAALS = 116434.6063 EEL = -591042.3638 HBOND = 0.0000
1-4 VDW = 3267.1628 1-4 EEL = -237447.7980 RESTRAINT = 18980.9431
EAMBER = -639922.8842
Maximum number of minimization cycles reached.
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
1000 -6.2094E+05 6.5168E-01 6.2243E+01 C6 4026
BOND = 50143.4311 ANGLE = 15324.7391 DIHED = 3397.3383
VDWAALS = 116434.6063 EEL = -591042.3638 HBOND = 0.0000
1-4 VDW = 3267.1628 1-4 EEL = -237447.7980 RESTRAINT = 18980.9431
EAMBER = -639922.8842
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Read coords time 0.14 ( 0.03% of Total)
| Build the list 3.13 (23.74% of List )
| Other 10.06 (76.26% of List )
| List time 13.19 ( 4.41% of Nonbo)
| Short_ene time 144.10 (85.36% of Direc)
| Other 24.72 (14.64% of Direc)
| Direct Ewald time 168.82 (59.08% of Ewald)
| Adjust Ewald time 2.15 ( 0.75% of Ewald)
| Fill Bspline coeffs 14.71 (14.19% of Recip)
| Fill charge grid 12.98 (12.53% of Recip)
| Scalar sum 10.10 ( 9.75% of Recip)
| Grad sum 14.94 (14.41% of Recip)
| FFT back comm time 24.28 (47.72% of FFT t)
| Other 26.59 (52.28% of FFT t)
| FFT time 50.87 (49.09% of Recip)
| Other 0.04 ( 0.03% of Recip)
| Recip Ewald time 103.63 (36.27% of Ewald)
| Force Adjust 1.64 ( 0.57% of Ewald)
| Virial junk 9.18 ( 3.21% of Ewald)
| Other 0.31 ( 0.11% of Ewald)
| Ewald time 285.74 (95.59% of Nonbo)
| Nonbond force 298.93 (79.17% of Force)
| Bond/Angle/Dihedral 2.09 ( 0.55% of Force)
| FRC Collect time 48.98 (12.97% of Force)
| Other 27.56 ( 7.30% of Force)
| Force time 377.56 (100.0% of Runmd)
| Runmd Time 377.56 (96.05% of Total)
| Other 15.38 ( 3.91% of Total)
| Total time 393.10 (100.0% of ALL )
| Highest rstack allocated: 1289791
| Highest istack allocated: 28235
| Job began at 13:12:28.023 on 10/27/2009
| Setup done at 13:12:30.842 on 10/27/2009
| Run done at 13:19:01.162 on 10/27/2009
| wallclock() was called 44034 times
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
| Run on 10/27/2009 at 13:19:02
File Assignments:
| MDIN: sysdmin2.in
| MDOUT: sysdmin2.out
|INPCRD: sysdmin1.rst
| PARM: sysd.prmtop
|RESTRT: sysdmin2.rst
| REFC: sysdran.inpcrd
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
System minimization -only the surface is fixed
&cntrl
imin = 1,
maxcyc = 10000,
ncyc = 5000,
ntb = 1,
ntr = 1,
ntwr = -200,
restraint_wt=20.0,
restraintmask=':2',
iwrap = 1,
cut = 8
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 46.879
| New format PARM file being parsed.
| Version = 1.000 Date = 10/26/09 Time = 19:49:11
NATOM = 144386 NTYPES = 20 NBONH = 141434 MBONA = 3192
NTHETH = 4095 MTHETA = 4989 NPHIH = 5795 MPHIA = 7980
NHPARM = 0 NPARM = 0 NNB = 211939 NRES = 46602
NBONA = 3192 NTHETA = 4989 NPHIA = 7980 NUMBND = 53
NUMANG = 113 NPTRA = 60 NATYP = 38 NPHB = 1
IFBOX = 1 NMXRS = 2299 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 9761066
| Hollerith 912920
| Integer 3451321
| Max Pairs 6016083
| nblistReal 1732632
| nblist Int 5976110
| Total 153686 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: RECTILINEAR
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
lin
General flags:
imin = 1, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 50, ntrx = 1, ntwr = -200
iwrap = 1, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
Energy minimization:
maxcyc = 10000, ncyc = 5000, ntmin = 1
dx0 = 0.01000, drms = 0.00010
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 0
Box X = 93.758 Box Y = 118.869 Box Z = 148.845
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 96 NFFT2 = 120 NFFT3 = 150
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
| MPI Timing options:
| profile_mpi = 0
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
traj
Mask :2; matches 1220 atoms
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
lin
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 46525
| Atom division among processors:
| 0 18050 36098 54146 72194 90242 108290 126338
| 144386
Sum of charges from parm topology file = -0.76209981
Assuming uniform neutralizing plasma
| Running AMBER/MPI version on 8 nodes
--------------------------------------------------------------------------------
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 = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 3565744
| TOTAL SIZE OF NONBOND LIST = 26968164
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -6.2579E+05 1.4754E+00 6.2519E+01 N4 4061
BOND = 50143.4310 ANGLE = 15324.7391 DIHED = 3397.3383
VDWAALS = 116434.6062 EEL = -591042.3630 HBOND = 0.0000
1-4 VDW = 3267.1628 1-4 EEL = -237447.7980 RESTRAINT = 14133.2676
EAMBER = -639922.8836
NSTEP ENERGY RMS GMAX NAME NUMBER
50 -6.3329E+05 5.1509E-01 4.4248E+01 P 4520
BOND = 50036.9416 ANGLE = 14636.1584 DIHED = 3361.3446
VDWAALS = 115292.3919 EEL = -592625.9043 HBOND = 0.0000
1-4 VDW = 2298.4357 1-4 EEL = -235157.6586 RESTRAINT = 8866.6186
EAMBER = -642158.2908
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -6.3615E+05 1.4242E+00 3.5654E+02 P 4520
BOND = 49475.1566 ANGLE = 14097.5600 DIHED = 3327.6936
VDWAALS = 115425.7524 EEL = -593128.1771 HBOND = 0.0000
1-4 VDW = 2109.7299 1-4 EEL = -235672.6137 RESTRAINT = 8219.2338
EAMBER = -644364.8984
NSTEP ENERGY RMS GMAX NAME NUMBER
150 -6.3824E+05 8.7650E-01 1.7587E+02 P 4520
BOND = 48896.8917 ANGLE = 13671.9535 DIHED = 3299.4768
VDWAALS = 115597.7250 EEL = -593570.8390 HBOND = 0.0000
1-4 VDW = 2034.5973 1-4 EEL = -236243.7782 RESTRAINT = 8070.3874
EAMBER = -646313.9729
NSTEP ENERGY RMS GMAX NAME NUMBER
200 -6.3975E+05 2.8674E-01 1.2525E+01 C4 3809
BOND = 48506.1882 ANGLE = 13354.1093 DIHED = 3278.9681
VDWAALS = 115801.1031 EEL = -594040.7853 HBOND = 0.0000
1-4 VDW = 1997.9247 1-4 EEL = -236687.7495 RESTRAINT = 8040.8732
EAMBER = -647790.2414
NSTEP ENERGY RMS GMAX NAME NUMBER
250 -6.4095E+05 7.4740E-01 8.8944E+01 C2 4035
BOND = 48271.0197 ANGLE = 13083.4304 DIHED = 3264.7750
VDWAALS = 116031.0535 EEL = -594581.9356 HBOND = 0.0000
1-4 VDW = 1972.3073 1-4 EEL = -237047.8756 RESTRAINT = 8052.5198
EAMBER = -649007.2254
NSTEP ENERGY RMS GMAX NAME NUMBER
300 -6.4200E+05 3.4532E-01 3.3783E+01 C2 4035
BOND = 48072.2009 ANGLE = 12832.8984 DIHED = 3255.1953
VDWAALS = 116242.2452 EEL = -595128.4841 HBOND = 0.0000
1-4 VDW = 1955.7523 1-4 EEL = -237303.9279 RESTRAINT = 8078.0651
EAMBER = -650074.1198
NSTEP ENERGY RMS GMAX NAME NUMBER
350 -6.4288E+05 6.4481E-01 7.5404E+01 C4 3809
BOND = 47956.5259 ANGLE = 12610.6147 DIHED = 3251.3762
VDWAALS = 116439.2723 EEL = -595688.9367 HBOND = 0.0000
1-4 VDW = 1940.3164 1-4 EEL = -237500.8022 RESTRAINT = 8110.4780
EAMBER = -650991.6335
NSTEP ENERGY RMS GMAX NAME NUMBER
400 -6.4366E+05 9.2910E-01 1.0856E+02 C4 3809
BOND = 47883.2713 ANGLE = 12426.3732 DIHED = 3249.0727
VDWAALS = 116617.0108 EEL = -596247.3257 HBOND = 0.0000
1-4 VDW = 1926.5427 1-4 EEL = -237653.9625 RESTRAINT = 8141.9062
EAMBER = -651799.0175
NSTEP ENERGY RMS GMAX NAME NUMBER
450 -6.4445E+05 2.9959E-01 2.6097E+01 C2 4035
BOND = 47779.5741 ANGLE = 12230.3166 DIHED = 3248.7592
VDWAALS = 116792.5334 EEL = -596818.4179 HBOND = 0.0000
1-4 VDW = 1910.7960 1-4 EEL = -237771.8427 RESTRAINT = 8173.6798
EAMBER = -652628.2813
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -6.4512E+05 7.7191E-01 8.8359E+01 C4 4355
BOND = 47767.6326 ANGLE = 12041.8444 DIHED = 3248.2256
VDWAALS = 116970.5309 EEL = -597395.9611 HBOND = 0.0000
1-4 VDW = 1889.1567 1-4 EEL = -237849.6200 RESTRAINT = 8203.7104
EAMBER = -653328.1909
NSTEP ENERGY RMS GMAX NAME NUMBER
550 -6.4583E+05 3.4597E-01 3.2278E+01 C2 4035
BOND = 47711.8910 ANGLE = 11843.7520 DIHED = 3245.8355
VDWAALS = 117145.8680 EEL = -597975.8259 HBOND = 0.0000
1-4 VDW = 1875.9620 1-4 EEL = -237902.2475 RESTRAINT = 8226.9577
EAMBER = -654054.7649
NSTEP ENERGY RMS GMAX NAME NUMBER
600 -6.4648E+05 2.0594E-01 9.4904E+00 C2 4035
BOND = 47690.3470 ANGLE = 11640.6492 DIHED = 3242.9673
VDWAALS = 117311.9141 EEL = -598534.2252 HBOND = 0.0000
1-4 VDW = 1862.3879 1-4 EEL = -237936.9200 RESTRAINT = 8246.9448
EAMBER = -654722.8798
NSTEP ENERGY RMS GMAX NAME NUMBER
650 -6.4708E+05 3.4524E-01 3.2272E+01 C2 3814
BOND = 47677.7896 ANGLE = 11489.6863 DIHED = 3238.6665
VDWAALS = 117464.1009 EEL = -599092.4196 HBOND = 0.0000
1-4 VDW = 1849.2022 1-4 EEL = -237972.2813 RESTRAINT = 8262.5522
EAMBER = -655345.2553
NSTEP ENERGY RMS GMAX NAME NUMBER
700 -6.4765E+05 5.9135E-01 8.7952E+01 C6 4313
BOND = 47691.7934 ANGLE = 11334.2663 DIHED = 3236.7207
VDWAALS = 117608.1079 EEL = -599626.5167 HBOND = 0.0000
1-4 VDW = 1830.2997 1-4 EEL = -238001.0519 RESTRAINT = 8277.1480
EAMBER = -655926.3807
NSTEP ENERGY RMS GMAX NAME NUMBER
750 -6.4819E+05 1.8953E-01 9.6014E+00 C2 3814
BOND = 47674.5645 ANGLE = 11216.4451 DIHED = 3232.8959
VDWAALS = 117750.3927 EEL = -600136.8698 HBOND = 0.0000
1-4 VDW = 1816.1002 1-4 EEL = -238026.1528 RESTRAINT = 8286.6216
EAMBER = -656472.6243
NSTEP ENERGY RMS GMAX NAME NUMBER
800 -6.4867E+05 5.0265E-01 5.7013E+01 C2 4005
BOND = 47696.3824 ANGLE = 11113.5376 DIHED = 3231.0949
VDWAALS = 117898.5828 EEL = -600650.1390 HBOND = 0.0000
1-4 VDW = 1798.3610 1-4 EEL = -238050.7591 RESTRAINT = 8297.3203
EAMBER = -656962.9393
NSTEP ENERGY RMS GMAX NAME NUMBER
850 -6.4912E+05 6.8007E-01 8.4952E+01 C2 4005
BOND = 47722.6798 ANGLE = 11005.0103 DIHED = 3229.3025
VDWAALS = 118046.2141 EEL = -601145.3058 HBOND = 0.0000
1-4 VDW = 1778.3492 1-4 EEL = -238065.2273 RESTRAINT = 8307.8884
EAMBER = -657428.9772
NSTEP ENERGY RMS GMAX NAME NUMBER
900 -6.4961E+05 2.9203E-01 3.1374E+01 C6 4313
BOND = 47711.0880 ANGLE = 10907.6585 DIHED = 3225.0245
VDWAALS = 118192.2900 EEL = -601645.1114 HBOND = 0.0000
1-4 VDW = 1762.7479 1-4 EEL = -238085.5560 RESTRAINT = 8318.0693
EAMBER = -657931.8587
NSTEP ENERGY RMS GMAX NAME NUMBER
950 -6.5001E+05 5.9018E-01 7.1334E+01 C2 4065
BOND = 47741.2678 ANGLE = 10831.3851 DIHED = 3221.0584
VDWAALS = 118328.5822 EEL = -602110.4354 HBOND = 0.0000
1-4 VDW = 1751.0461 1-4 EEL = -238106.2091 RESTRAINT = 8328.4252
EAMBER = -658343.3049
NSTEP ENERGY RMS GMAX NAME NUMBER
1000 -6.5046E+05 2.5485E-01 2.5496E+01 C2 4065
BOND = 47738.5539 ANGLE = 10756.3570 DIHED = 3217.6806
VDWAALS = 118466.5401 EEL = -602585.1968 HBOND = 0.0000
1-4 VDW = 1738.0335 1-4 EEL = -238126.3171 RESTRAINT = 8339.1998
EAMBER = -658794.3488
NSTEP ENERGY RMS GMAX NAME NUMBER
1050 -6.5085E+05 5.1395E-01 7.0457E+01 C6 4280
BOND = 47767.5199 ANGLE = 10685.8188 DIHED = 3215.4100
VDWAALS = 118595.8052 EEL = -603049.0465 HBOND = 0.0000
1-4 VDW = 1725.6190 1-4 EEL = -238143.6843 RESTRAINT = 8348.5039
EAMBER = -659202.5579
NSTEP ENERGY RMS GMAX NAME NUMBER
1100 -6.5127E+05 1.7498E-01 1.3286E+01 C2 4005
BOND = 47772.8744 ANGLE = 10601.1449 DIHED = 3213.6777
VDWAALS = 118719.2683 EEL = -603485.4553 HBOND = 0.0000
1-4 VDW = 1710.3553 1-4 EEL = -238158.7545 RESTRAINT = 8354.6581
EAMBER = -659626.8892
NSTEP ENERGY RMS GMAX NAME NUMBER
1150 -6.5167E+05 4.6754E-01 8.4962E+01 C2 4005
BOND = 47800.6942 ANGLE = 10530.8030 DIHED = 3213.0777
VDWAALS = 118843.8697 EEL = -603940.1688 HBOND = 0.0000
1-4 VDW = 1697.4697 1-4 EEL = -238175.4857 RESTRAINT = 8364.0524
EAMBER = -660029.7402
NSTEP ENERGY RMS GMAX NAME NUMBER
1200 -6.5205E+05 1.9779E-01 2.2207E+01 C2 4005
BOND = 47811.0086 ANGLE = 10454.1078 DIHED = 3217.0112
VDWAALS = 118968.0061 EEL = -604372.4385 HBOND = 0.0000
1-4 VDW = 1680.8035 1-4 EEL = -238183.0446 RESTRAINT = 8372.2470
EAMBER = -660424.5460
NSTEP ENERGY RMS GMAX NAME NUMBER
1250 -6.5244E+05 3.6766E-01 5.3755E+01 C2 4005
BOND = 47838.0974 ANGLE = 10317.8005 DIHED = 3224.1283
VDWAALS = 119100.4331 EEL = -604813.7524 HBOND = 0.0000
1-4 VDW = 1661.9554 1-4 EEL = -238162.3365 RESTRAINT = 8389.3644
EAMBER = -660833.6742
NSTEP ENERGY RMS GMAX NAME NUMBER
1300 -6.5280E+05 6.1574E-01 1.1090E+02 C5 4088
BOND = 47869.0246 ANGLE = 10224.3404 DIHED = 3229.8997
VDWAALS = 119232.5621 EEL = -605247.7363 HBOND = 0.0000
1-4 VDW = 1650.2790 1-4 EEL = -238155.0226 RESTRAINT = 8400.7451
EAMBER = -661196.6531
NSTEP ENERGY RMS GMAX NAME NUMBER
1350 -6.5316E+05 2.4251E-01 3.0981E+01 C2 4005
BOND = 47879.1139 ANGLE = 10148.7518 DIHED = 3236.0039
VDWAALS = 119363.2126 EEL = -605671.8074 HBOND = 0.0000
1-4 VDW = 1638.1350 1-4 EEL = -238154.6154 RESTRAINT = 8405.6798
EAMBER = -661561.2056
NSTEP ENERGY RMS GMAX NAME NUMBER
1400 -6.5351E+05 4.4575E-01 7.0686E+01 C2 4005
BOND = 47917.5908 ANGLE = 10036.1812 DIHED = 3245.8667
VDWAALS = 119501.6727 EEL = -606099.3668 HBOND = 0.0000
1-4 VDW = 1619.6281 1-4 EEL = -238135.9591 RESTRAINT = 8409.0227
EAMBER = -661914.3864
NSTEP ENERGY RMS GMAX NAME NUMBER
1450 -6.5386E+05 1.5742E-01 1.3586E+01 C2 4005
BOND = 47932.7032 ANGLE = 9930.2766 DIHED = 3252.8600
VDWAALS = 119631.7517 EEL = -606511.1369 HBOND = 0.0000
1-4 VDW = 1609.2972 1-4 EEL = -238120.0780 RESTRAINT = 8412.8131
EAMBER = -662274.3262
NSTEP ENERGY RMS GMAX NAME NUMBER
1500 -6.5420E+05 4.4129E-01 6.6005E+01 C2 4005
BOND = 47969.0927 ANGLE = 9833.4812 DIHED = 3259.1165
VDWAALS = 119764.1545 EEL = -606926.8659 HBOND = 0.0000
1-4 VDW = 1598.8475 1-4 EEL = -238107.3226 RESTRAINT = 8413.3153
EAMBER = -662609.4961
NSTEP ENERGY RMS GMAX NAME NUMBER
1550 -6.5452E+05 6.2793E-01 1.1190E+02 C5 4088
BOND = 48006.0295 ANGLE = 9747.2274 DIHED = 3267.4219
VDWAALS = 119887.5494 EEL = -607333.9272 HBOND = 0.0000
1-4 VDW = 1587.0187 1-4 EEL = -238095.6697 RESTRAINT = 8416.3600
EAMBER = -662934.3501
NSTEP ENERGY RMS GMAX NAME NUMBER
1600 -6.5487E+05 3.6100E-01 5.0588E+01 C2 4005
BOND = 48019.0028 ANGLE = 9639.1364 DIHED = 3271.8989
VDWAALS = 120021.0786 EEL = -607731.4742 HBOND = 0.0000
1-4 VDW = 1577.8979 1-4 EEL = -238086.3109 RESTRAINT = 8421.6525
EAMBER = -663288.7706
NSTEP ENERGY RMS GMAX NAME NUMBER
1650 -6.5514E+05 4.9868E-01 7.4499E+01 C2 4005
BOND = 48048.6194 ANGLE = 9584.6136 DIHED = 3275.4076
VDWAALS = 120145.7909 EEL = -608106.8316 HBOND = 0.0000
1-4 VDW = 1573.0414 1-4 EEL = -238085.7856 RESTRAINT = 8427.7943
EAMBER = -663565.1444
NSTEP ENERGY RMS GMAX NAME NUMBER
1700 -6.5543E+05 2.2071E-01 3.3794E+01 C2 4005
BOND = 48067.1371 ANGLE = 9508.5442 DIHED = 3279.6635
VDWAALS = 120280.3417 EEL = -608485.0340 HBOND = 0.0000
1-4 VDW = 1565.5768 1-4 EEL = -238083.1986 RESTRAINT = 8433.2703
EAMBER = -663866.9691
NSTEP ENERGY RMS GMAX NAME NUMBER
1750 -6.5569E+05 3.8976E-01 7.0667E+01 C2 4005
BOND = 48102.1050 ANGLE = 9445.3686 DIHED = 3285.0048
VDWAALS = 120410.8227 EEL = -608851.6392 HBOND = 0.0000
1-4 VDW = 1559.4898 1-4 EEL = -238078.4048 RESTRAINT = 8438.4539
EAMBER = -664127.2531
NSTEP ENERGY RMS GMAX NAME NUMBER
1800 -6.5597E+05 1.4418E-01 1.3369E+01 C2 4005
BOND = 48129.8522 ANGLE = 9349.7088 DIHED = 3291.0483
VDWAALS = 120544.7198 EEL = -609219.8970 HBOND = 0.0000
1-4 VDW = 1549.1011 1-4 EEL = -238063.0723 RESTRAINT = 8444.9317
EAMBER = -664418.5390
NSTEP ENERGY RMS GMAX NAME NUMBER
1850 -6.5626E+05 3.8102E-01 6.4768E+01 C2 4005
BOND = 48166.5411 ANGLE = 9250.4628 DIHED = 3293.9832
VDWAALS = 120679.0815 EEL = -609593.9866 HBOND = 0.0000
1-4 VDW = 1541.9351 1-4 EEL = -238044.2540 RESTRAINT = 8450.4738
EAMBER = -664706.2368
NSTEP ENERGY RMS GMAX NAME NUMBER
1900 -6.5652E+05 1.6453E-01 2.2524E+01 C2 4005
BOND = 48180.0305 ANGLE = 9184.6221 DIHED = 3294.6589
VDWAALS = 120803.3467 EEL = -609944.0243 HBOND = 0.0000
1-4 VDW = 1538.7495 1-4 EEL = -238035.3364 RESTRAINT = 8456.4653
EAMBER = -664977.9529
NSTEP ENERGY RMS GMAX NAME NUMBER
1950 -6.5676E+05 3.2680E-01 5.0790E+01 C2 4005
BOND = 48206.3956 ANGLE = 9134.6062 DIHED = 3295.0307
VDWAALS = 120930.1711 EEL = -610291.3748 HBOND = 0.0000
1-4 VDW = 1536.0927 1-4 EEL = -238032.5595 RESTRAINT = 8464.6978
EAMBER = -665221.6381
NSTEP ENERGY RMS GMAX NAME NUMBER
2000 -6.5698E+05 5.0791E-01 8.8027E+01 C4 4093
BOND = 48239.2712 ANGLE = 9078.8234 DIHED = 3298.3418
VDWAALS = 121061.9059 EEL = -610631.7624 HBOND = 0.0000
1-4 VDW = 1530.0636 1-4 EEL = -238029.1291 RESTRAINT = 8470.6568
EAMBER = -665452.4856
NSTEP ENERGY RMS GMAX NAME NUMBER
2050 -6.5725E+05 1.7879E-01 2.3381E+01 C2 4005
BOND = 48261.8709 ANGLE = 8979.1325 DIHED = 3303.5066
VDWAALS = 121203.5686 EEL = -610975.3604 HBOND = 0.0000
1-4 VDW = 1517.3605 1-4 EEL = -238012.7751 RESTRAINT = 8474.5613
EAMBER = -665722.6964
NSTEP ENERGY RMS GMAX NAME NUMBER
2100 -6.5748E+05 3.9650E-01 6.0260E+01 C2 4005
BOND = 48295.6202 ANGLE = 8911.2638 DIHED = 3305.7406
VDWAALS = 121344.3089 EEL = -611321.7338 HBOND = 0.0000
1-4 VDW = 1510.7174 1-4 EEL = -238001.9256 RESTRAINT = 8478.6132
EAMBER = -665956.0085
NSTEP ENERGY RMS GMAX NAME NUMBER
2150 -6.5770E+05 1.1836E-01 8.0378E+00 C2 4005
BOND = 48309.7484 ANGLE = 8871.1926 DIHED = 3305.8154
VDWAALS = 121473.6315 EEL = -611653.1067 HBOND = 0.0000
1-4 VDW = 1507.9803 1-4 EEL = -237999.0866 RESTRAINT = 8481.2786
EAMBER = -666183.8251
NSTEP ENERGY RMS GMAX NAME NUMBER
2200 -6.5791E+05 3.1988E-01 5.7019E+01 C2 4480
BOND = 48338.4392 ANGLE = 8842.3788 DIHED = 3305.4751
VDWAALS = 121603.6604 EEL = -611986.6481 HBOND = 0.0000
1-4 VDW = 1505.4670 1-4 EEL = -237997.9129 RESTRAINT = 8482.6950
EAMBER = -666389.1405
NSTEP ENERGY RMS GMAX NAME NUMBER
2250 -6.5811E+05 1.1621E-01 8.9356E+00 C2 4480
BOND = 48357.0294 ANGLE = 8815.8686 DIHED = 3305.0761
VDWAALS = 121728.5999 EEL = -612307.2673 HBOND = 0.0000
1-4 VDW = 1502.8636 1-4 EEL = -237996.3871 RESTRAINT = 8483.1150
EAMBER = -666594.2167
NSTEP ENERGY RMS GMAX NAME NUMBER
2300 -6.5831E+05 2.9865E-01 4.3744E+01 C2 4480
BOND = 48386.2983 ANGLE = 8793.0303 DIHED = 3304.8472
VDWAALS = 121856.6672 EEL = -612635.4009 HBOND = 0.0000
1-4 VDW = 1499.8962 1-4 EEL = -237994.0712 RESTRAINT = 8482.7697
EAMBER = -666788.7329
NSTEP ENERGY RMS GMAX NAME NUMBER
2350 -6.5849E+05 4.6264E-01 8.8160E+01 C4 4093
BOND = 48417.4189 ANGLE = 8772.8532 DIHED = 3304.9816
VDWAALS = 121980.8304 EEL = -612954.0429 HBOND = 0.0000
1-4 VDW = 1496.6401 1-4 EEL = -237991.7149 RESTRAINT = 8481.8965
EAMBER = -666973.0336
NSTEP ENERGY RMS GMAX NAME NUMBER
2400 -6.5870E+05 1.5889E-01 1.9986E+01 C2 4480
BOND = 48438.9062 ANGLE = 8738.0200 DIHED = 3305.5900
VDWAALS = 122108.3943 EEL = -613270.9786 HBOND = 0.0000
1-4 VDW = 1490.9341 1-4 EEL = -237989.3075 RESTRAINT = 8479.0475
EAMBER = -667178.4416
NSTEP ENERGY RMS GMAX NAME NUMBER
2450 -6.5888E+05 3.4172E-01 4.9997E+01 C2 4480
BOND = 48470.2746 ANGLE = 8711.0923 DIHED = 3305.5079
VDWAALS = 122232.2384 EEL = -613580.3194 HBOND = 0.0000
1-4 VDW = 1487.7275 1-4 EEL = -237988.8617 RESTRAINT = 8479.0072
EAMBER = -667362.3404
NSTEP ENERGY RMS GMAX NAME NUMBER
2500 -6.5907E+05 1.1115E-01 9.0267E+00 C2 4480
BOND = 48488.1965 ANGLE = 8689.8927 DIHED = 3305.6031
VDWAALS = 122351.8074 EEL = -613882.5075 HBOND = 0.0000
1-4 VDW = 1484.8511 1-4 EEL = -237988.8444 RESTRAINT = 8478.9499
EAMBER = -667551.0011
NSTEP ENERGY RMS GMAX NAME NUMBER
2550 -6.5925E+05 3.2235E-01 5.4873E+01 C2 4480
BOND = 48517.7410 ANGLE = 8672.6770 DIHED = 3305.8006
VDWAALS = 122473.3343 EEL = -614189.5601 HBOND = 0.0000
1-4 VDW = 1482.4818 1-4 EEL = -237987.9755 RESTRAINT = 8478.5931
EAMBER = -667725.5008
NSTEP ENERGY RMS GMAX NAME NUMBER
2600 -6.5943E+05 1.3323E-01 1.9288E+01 C2 4480
BOND = 48536.1012 ANGLE = 8655.2568 DIHED = 3305.9836
VDWAALS = 122589.3178 EEL = -614483.7495 HBOND = 0.0000
1-4 VDW = 1480.1513 1-4 EEL = -237986.7367 RESTRAINT = 8478.0202
EAMBER = -667903.6755
NSTEP ENERGY RMS GMAX NAME NUMBER
2650 -6.5960E+05 2.5028E-01 4.8831E+01 C2 4480
BOND = 48562.4129 ANGLE = 8639.9560 DIHED = 3305.9188
VDWAALS = 122705.7474 EEL = -614779.8862 HBOND = 0.0000
1-4 VDW = 1478.3855 1-4 EEL = -237985.4445 RESTRAINT = 8477.2117
EAMBER = -668072.9101
NSTEP ENERGY RMS GMAX NAME NUMBER
2700 -6.5977E+05 1.0913E-01 1.0218E+01 C2 4480
BOND = 48582.3427 ANGLE = 8624.4553 DIHED = 3305.6131
VDWAALS = 122819.6553 EEL = -615072.0520 HBOND = 0.0000
1-4 VDW = 1477.0503 1-4 EEL = -237984.9476 RESTRAINT = 8476.1372
EAMBER = -668247.8828
NSTEP ENERGY RMS GMAX NAME NUMBER
2750 -6.5994E+05 1.4409E-01 1.9071E+01 C2 4480
BOND = 48605.5618 ANGLE = 8609.3963 DIHED = 3305.2376
VDWAALS = 122931.1254 EEL = -615359.7760 HBOND = 0.0000
1-4 VDW = 1476.0690 1-4 EEL = -237984.9928 RESTRAINT = 8474.4368
EAMBER = -668417.3787
NSTEP ENERGY RMS GMAX NAME NUMBER
2800 -6.6011E+05 3.4879E-01 6.9628E+01 C2 4480
BOND = 48634.1660 ANGLE = 8594.8120 DIHED = 3304.7763
VDWAALS = 123042.3959 EEL = -615645.3902 HBOND = 0.0000
1-4 VDW = 1474.6234 1-4 EEL = -237985.5506 RESTRAINT = 8472.0568
EAMBER = -668580.1670
NSTEP ENERGY RMS GMAX NAME NUMBER
2850 -6.6027E+05 4.4168E-01 8.2978E+01 C2 4480
BOND = 48660.6840 ANGLE = 8581.4225 DIHED = 3304.1836
VDWAALS = 123151.9031 EEL = -615926.4988 HBOND = 0.0000
1-4 VDW = 1472.1125 1-4 EEL = -237986.7080 RESTRAINT = 8469.1291
EAMBER = -668742.9011
NSTEP ENERGY RMS GMAX NAME NUMBER
2900 -6.6045E+05 2.8931E-01 4.8942E+01 C6 4471
BOND = 48676.7949 ANGLE = 8565.7463 DIHED = 3303.2469
VDWAALS = 123260.8068 EEL = -616207.1171 HBOND = 0.0000
1-4 VDW = 1470.0580 1-4 EEL = -237988.6318 RESTRAINT = 8466.2576
EAMBER = -668919.0960
NSTEP ENERGY RMS GMAX NAME NUMBER
2950 -6.6061E+05 4.0667E-01 7.4458E+01 C2 4480
BOND = 48701.1534 ANGLE = 8558.0851 DIHED = 3301.8211
VDWAALS = 123365.9625 EEL = -616473.2201 HBOND = 0.0000
1-4 VDW = 1467.4478 1-4 EEL = -237990.8384 RESTRAINT = 8464.5837
EAMBER = -669069.5886
NSTEP ENERGY RMS GMAX NAME NUMBER
3000 -6.6077E+05 1.7160E-01 2.9583E+01 C2 4480
BOND = 48715.9642 ANGLE = 8543.8974 DIHED = 3300.1668
VDWAALS = 123469.4522 EEL = -616735.7259 HBOND = 0.0000
1-4 VDW = 1465.4396 1-4 EEL = -237991.6724 RESTRAINT = 8463.0963
EAMBER = -669232.4782
NSTEP ENERGY RMS GMAX NAME NUMBER
3050 -6.6092E+05 1.0282E-01 8.9446E+00 C2 4480
BOND = 48736.6642 ANGLE = 8532.5252 DIHED = 3298.4077
VDWAALS = 123570.6990 EEL = -616991.5111 HBOND = 0.0000
1-4 VDW = 1463.0656 1-4 EEL = -237992.0299 RESTRAINT = 8461.5962
EAMBER = -669382.1792
NSTEP ENERGY RMS GMAX NAME NUMBER
3100 -6.6107E+05 1.0363E-01 8.7556E+00 C2 4480
BOND = 48758.0996 ANGLE = 8522.2567 DIHED = 3296.5279
VDWAALS = 123673.0632 EEL = -617250.2060 HBOND = 0.0000
1-4 VDW = 1460.4473 1-4 EEL = -237991.8352 RESTRAINT = 8460.0661
EAMBER = -669531.6466
NSTEP ENERGY RMS GMAX NAME NUMBER
3150 -6.6122E+05 2.9852E-01 4.2065E+01 C2 4480
BOND = 48784.9029 ANGLE = 8511.1812 DIHED = 3294.6916
VDWAALS = 123774.3587 EEL = -617506.3569 HBOND = 0.0000
1-4 VDW = 1458.1736 1-4 EEL = -237990.8234 RESTRAINT = 8458.4957
EAMBER = -669673.8722
NSTEP ENERGY RMS GMAX NAME NUMBER
3200 -6.6135E+05 4.0217E-01 8.1775E+01 C2 4480
BOND = 48809.8264 ANGLE = 8503.0515 DIHED = 3293.0557
VDWAALS = 123874.1089 EEL = -617755.4760 HBOND = 0.0000
1-4 VDW = 1455.3760 1-4 EEL = -237990.2621 RESTRAINT = 8456.9545
EAMBER = -669810.3196
NSTEP ENERGY RMS GMAX NAME NUMBER
3250 -6.6150E+05 2.5025E-01 4.7646E+01 C2 4480
BOND = 48824.0331 ANGLE = 8491.5076 DIHED = 3291.6838
VDWAALS = 123972.6559 EEL = -618001.1515 HBOND = 0.0000
1-4 VDW = 1452.6087 1-4 EEL = -237989.8038 RESTRAINT = 8455.4277
EAMBER = -669958.4662
NSTEP ENERGY RMS GMAX NAME NUMBER
3300 -6.6165E+05 3.4597E-01 7.3577E+01 C2 4480
BOND = 48848.6105 ANGLE = 8480.2882 DIHED = 3290.2019
VDWAALS = 124071.6044 EEL = -618251.6258 HBOND = 0.0000
1-4 VDW = 1449.2213 1-4 EEL = -237989.1458 RESTRAINT = 8453.7553
EAMBER = -670100.8453
NSTEP ENERGY RMS GMAX NAME NUMBER
3350 -6.6180E+05 1.5887E-01 2.7213E+01 C2 4480
BOND = 48863.4607 ANGLE = 8467.9733 DIHED = 3288.4451
VDWAALS = 124165.4907 EEL = -618489.5947 HBOND = 0.0000
1-4 VDW = 1446.0952 1-4 EEL = -237989.7277 RESTRAINT = 8452.6677
EAMBER = -670247.8574
NSTEP ENERGY RMS GMAX NAME NUMBER
3400 -6.6193E+05 2.8681E-01 5.5430E+01 C2 4480
BOND = 48889.0315 ANGLE = 8451.6618 DIHED = 3288.4463
VDWAALS = 124261.2763 EEL = -618723.5244 HBOND = 0.0000
1-4 VDW = 1441.2229 1-4 EEL = -237988.8755 RESTRAINT = 8452.2345
EAMBER = -670380.7609
NSTEP ENERGY RMS GMAX NAME NUMBER
3450 -6.6208E+05 9.4890E-02 8.6132E+00 C2 4480
BOND = 48907.7609 ANGLE = 8415.8735 DIHED = 3288.8774
VDWAALS = 124360.1222 EEL = -618955.4631 HBOND = 0.0000
1-4 VDW = 1436.3676 1-4 EEL = -237982.1216 RESTRAINT = 8452.1044
EAMBER = -670528.5830
NSTEP ENERGY RMS GMAX NAME NUMBER
3500 -6.6221E+05 2.8002E-01 5.7848E+01 C2 4480
BOND = 48932.0568 ANGLE = 8402.9114 DIHED = 3287.8372
VDWAALS = 124455.3445 EEL = -619187.7394 HBOND = 0.0000
1-4 VDW = 1434.2837 1-4 EEL = -237982.5647 RESTRAINT = 8451.9788
EAMBER = -670657.8705
NSTEP ENERGY RMS GMAX NAME NUMBER
3550 -6.6234E+05 1.1299E-01 1.7142E+01 C2 4480
BOND = 48947.8719 ANGLE = 8391.6959 DIHED = 3286.9206
VDWAALS = 124548.1563 EEL = -619415.2947 HBOND = 0.0000
1-4 VDW = 1432.3330 1-4 EEL = -237983.5498 RESTRAINT = 8451.1416
EAMBER = -670791.8668
NSTEP ENERGY RMS GMAX NAME NUMBER
3600 -6.6247E+05 2.1505E-01 4.4532E+01 C2 4480
BOND = 48969.3813 ANGLE = 8380.4426 DIHED = 3286.5033
VDWAALS = 124639.3656 EEL = -619637.8800 HBOND = 0.0000
1-4 VDW = 1430.5280 1-4 EEL = -237983.8376 RESTRAINT = 8449.6902
EAMBER = -670915.4968
NSTEP ENERGY RMS GMAX NAME NUMBER
3650 -6.6259E+05 3.2933E-01 6.4640E+01 C2 4480
BOND = 48992.3876 ANGLE = 8362.7817 DIHED = 3287.1763
VDWAALS = 124730.0519 EEL = -619854.2857 HBOND = 0.0000
1-4 VDW = 1427.8087 1-4 EEL = -237982.2450 RESTRAINT = 8447.2077
EAMBER = -671036.3245
NSTEP ENERGY RMS GMAX NAME NUMBER
3700 -6.6273E+05 9.3970E-02 8.1674E+00 C2 4480
BOND = 49004.8029 ANGLE = 8342.8818 DIHED = 3286.8183
VDWAALS = 124818.8283 EEL = -620072.2096 HBOND = 0.0000
1-4 VDW = 1424.3259 1-4 EEL = -237978.5592 RESTRAINT = 8445.0428
EAMBER = -671173.1116
NSTEP ENERGY RMS GMAX NAME NUMBER
3750 -6.6285E+05 2.8931E-01 4.9554E+01 C2 4480
BOND = 49026.1091 ANGLE = 8330.4089 DIHED = 3286.4881
VDWAALS = 124905.1988 EEL = -620291.7019 HBOND = 0.0000
1-4 VDW = 1421.9642 1-4 EEL = -237976.3711 RESTRAINT = 8443.4797
EAMBER = -671297.9038
NSTEP ENERGY RMS GMAX NAME NUMBER
3800 -6.6298E+05 9.5302E-02 9.4548E+00 C2 4480
BOND = 49040.3102 ANGLE = 8316.0675 DIHED = 3285.9682
VDWAALS = 124986.2034 EEL = -620498.2318 HBOND = 0.0000
1-4 VDW = 1420.0168 1-4 EEL = -237975.2950 RESTRAINT = 8441.8577
EAMBER = -671424.9606
NSTEP ENERGY RMS GMAX NAME NUMBER
3850 -6.6311E+05 2.5327E-01 4.7568E+01 C2 4480
BOND = 49060.9144 ANGLE = 8305.5742 DIHED = 3285.0374
VDWAALS = 125069.6501 EEL = -620709.1061 HBOND = 0.0000
1-4 VDW = 1417.7563 1-4 EEL = -237975.1593 RESTRAINT = 8440.0617
EAMBER = -671545.3331
NSTEP ENERGY RMS GMAX NAME NUMBER
3900 -6.6322E+05 3.6832E-01 6.0583E+01 C2 4480
BOND = 49083.1975 ANGLE = 8293.6633 DIHED = 3284.0233
VDWAALS = 125150.3358 EEL = -620912.9403 HBOND = 0.0000
1-4 VDW = 1416.0643 1-4 EEL = -237975.0906 RESTRAINT = 8438.1195
EAMBER = -671660.7468
NSTEP ENERGY RMS GMAX NAME NUMBER
3950 -6.6335E+05 1.5719E-01 2.9267E+01 C2 4480
BOND = 49093.1334 ANGLE = 8283.0708 DIHED = 3283.2337
VDWAALS = 125232.0786 EEL = -621117.6711 HBOND = 0.0000
1-4 VDW = 1413.9538 1-4 EEL = -237975.3580 RESTRAINT = 8435.9614
EAMBER = -671787.5589
NSTEP ENERGY RMS GMAX NAME NUMBER
4000 -6.6347E+05 9.0513E-02 8.4871E+00 C2 4480
BOND = 49109.2303 ANGLE = 8273.4255 DIHED = 3282.9821
VDWAALS = 125313.6623 EEL = -621323.1369 HBOND = 0.0000
1-4 VDW = 1411.8180 1-4 EEL = -237975.5136 RESTRAINT = 8433.6668
EAMBER = -671907.5323
NSTEP ENERGY RMS GMAX NAME NUMBER
4050 -6.6359E+05 1.5577E-01 2.7236E+01 C2 4480
BOND = 49126.8609 ANGLE = 8264.8288 DIHED = 3283.2653
VDWAALS = 125394.9798 EEL = -621527.5787 HBOND = 0.0000
1-4 VDW = 1409.4131 1-4 EEL = -237975.8814 RESTRAINT = 8431.2647
EAMBER = -672024.1122
NSTEP ENERGY RMS GMAX NAME NUMBER
4100 -6.6371E+05 2.6589E-01 4.7999E+01 C2 4480
BOND = 49145.6246 ANGLE = 8256.1805 DIHED = 3284.1400
VDWAALS = 125475.5154 EEL = -621729.1703 HBOND = 0.0000
1-4 VDW = 1406.5428 1-4 EEL = -237976.9041 RESTRAINT = 8428.6044
EAMBER = -672138.0712
NSTEP ENERGY RMS GMAX NAME NUMBER
4150 -6.6384E+05 1.0653E-01 1.3100E+01 C2 4480
BOND = 49157.5868 ANGLE = 8242.5317 DIHED = 3285.4075
VDWAALS = 125552.8741 EEL = -621923.7332 HBOND = 0.0000
1-4 VDW = 1403.0920 1-4 EEL = -237979.2582 RESTRAINT = 8425.2819
EAMBER = -672261.4993
NSTEP ENERGY RMS GMAX NAME NUMBER
4200 -6.6396E+05 2.2436E-01 3.8119E+01 C2 4480
BOND = 49174.9676 ANGLE = 8231.1139 DIHED = 3285.4272
VDWAALS = 125629.4269 EEL = -622118.3241 HBOND = 0.0000
1-4 VDW = 1399.8356 1-4 EEL = -237982.3086 RESTRAINT = 8420.9362
EAMBER = -672379.8615
NSTEP ENERGY RMS GMAX NAME NUMBER
4250 -6.6407E+05 3.4863E-01 5.2391E+01 C6 3871
BOND = 49196.2031 ANGLE = 8221.1570 DIHED = 3285.4159
VDWAALS = 125705.7581 EEL = -622310.8835 HBOND = 0.0000
1-4 VDW = 1397.9551 1-4 EEL = -237982.2478 RESTRAINT = 8416.3755
EAMBER = -672486.6420
NSTEP ENERGY RMS GMAX NAME NUMBER
4300 -6.6419E+05 1.8010E-01 3.2321E+01 C2 4480
BOND = 49207.9181 ANGLE = 8214.8300 DIHED = 3285.4354
VDWAALS = 125782.9107 EEL = -622503.5179 HBOND = 0.0000
1-4 VDW = 1395.2643 1-4 EEL = -237981.6835 RESTRAINT = 8411.6728
EAMBER = -672598.8430
NSTEP ENERGY RMS GMAX NAME NUMBER
4350 -6.6429E+05 2.7537E-01 3.8439E+01 C2 4480
BOND = 49226.0579 ANGLE = 8212.3228 DIHED = 3285.0233
VDWAALS = 125858.7783 EEL = -622693.8621 HBOND = 0.0000
1-4 VDW = 1392.9032 1-4 EEL = -237980.8013 RESTRAINT = 8406.9010
EAMBER = -672699.5779
NSTEP ENERGY RMS GMAX NAME NUMBER
4400 -6.6440E+05 1.3635E-01 2.0770E+01 C2 4480
BOND = 49240.4412 ANGLE = 8206.1464 DIHED = 3284.5107
VDWAALS = 125933.7114 EEL = -622883.8497 HBOND = 0.0000
1-4 VDW = 1391.1530 1-4 EEL = -237979.1792 RESTRAINT = 8403.3775
EAMBER = -672807.0662
NSTEP ENERGY RMS GMAX NAME NUMBER
4450 -6.6451E+05 2.3749E-01 4.3339E+01 C2 4480
BOND = 49259.4571 ANGLE = 8202.2106 DIHED = 3284.2634
VDWAALS = 126008.0750 EEL = -623071.5442 HBOND = 0.0000
1-4 VDW = 1389.3648 1-4 EEL = -237977.8212 RESTRAINT = 8400.7127
EAMBER = -672905.9945
NSTEP ENERGY RMS GMAX NAME NUMBER
4500 -6.6461E+05 1.0151E-01 1.3807E+01 C2 4480
BOND = 49273.3963 ANGLE = 8198.0434 DIHED = 3284.0290
VDWAALS = 126082.1021 EEL = -623257.5624 HBOND = 0.0000
1-4 VDW = 1387.4547 1-4 EEL = -237976.5709 RESTRAINT = 8398.2935
EAMBER = -673009.1078
NSTEP ENERGY RMS GMAX NAME NUMBER
4550 -6.6471E+05 1.8948E-01 3.4766E+01 C2 4480
BOND = 49291.6970 ANGLE = 8194.7590 DIHED = 3283.6128
VDWAALS = 126156.3882 EEL = -623443.9295 HBOND = 0.0000
1-4 VDW = 1385.6797 1-4 EEL = -237975.2551 RESTRAINT = 8396.0473
EAMBER = -673107.0480
NSTEP ENERGY RMS GMAX NAME NUMBER
4600 -6.6481E+05 2.8076E-01 5.2041E+01 C2 4480
BOND = 49311.8389 ANGLE = 8190.3498 DIHED = 3282.9527
VDWAALS = 126230.5839 EEL = -623628.9516 HBOND = 0.0000
1-4 VDW = 1384.1117 1-4 EEL = -237973.9040 RESTRAINT = 8394.0422
EAMBER = -673203.0187
NSTEP ENERGY RMS GMAX NAME NUMBER
4650 -6.6491E+05 1.0554E-01 1.4204E+01 C2 4480
BOND = 49324.0511 ANGLE = 8185.5815 DIHED = 3282.1467
VDWAALS = 126304.9492 EEL = -623811.0295 HBOND = 0.0000
1-4 VDW = 1382.5488 1-4 EEL = -237972.9902 RESTRAINT = 8392.2919
EAMBER = -673304.7424
NSTEP ENERGY RMS GMAX NAME NUMBER
4700 -6.6501E+05 2.2537E-01 4.4199E+01 C2 4480
BOND = 49342.7700 ANGLE = 8181.9894 DIHED = 3281.3332
VDWAALS = 126379.6631 EEL = -623990.7894 HBOND = 0.0000
1-4 VDW = 1381.1294 1-4 EEL = -237972.2545 RESTRAINT = 8390.7014
EAMBER = -673396.1588
NSTEP ENERGY RMS GMAX NAME NUMBER
4750 -6.6510E+05 8.1860E-02 7.8821E+00 C2 4480
BOND = 49357.3170 ANGLE = 8176.3437 DIHED = 3280.5106
VDWAALS = 126453.8138 EEL = -624167.1664 HBOND = 0.0000
1-4 VDW = 1379.8633 1-4 EEL = -237971.4239 RESTRAINT = 8389.1843
EAMBER = -673490.7419
NSTEP ENERGY RMS GMAX NAME NUMBER
4800 -6.6519E+05 1.9892E-01 3.8383E+01 C2 4480
BOND = 49376.2628 ANGLE = 8171.7150 DIHED = 3279.6674
VDWAALS = 126528.8128 EEL = -624343.0859 HBOND = 0.0000
1-4 VDW = 1378.7044 1-4 EEL = -237970.4399 RESTRAINT = 8387.6112
EAMBER = -673578.3635
NSTEP ENERGY RMS GMAX NAME NUMBER
4850 -6.6528E+05 2.9377E-01 6.5145E+01 C2 4480
BOND = 49394.8989 ANGLE = 8168.2208 DIHED = 3278.8400
VDWAALS = 126602.1484 EEL = -624514.2385 HBOND = 0.0000
1-4 VDW = 1377.4682 1-4 EEL = -237969.2179 RESTRAINT = 8385.8382
EAMBER = -673661.8800
NSTEP ENERGY RMS GMAX NAME NUMBER
4900 -6.6537E+05 1.0153E-01 1.5258E+01 C2 4480
BOND = 49406.0719 ANGLE = 8162.3724 DIHED = 3278.0448
VDWAALS = 126675.1343 EEL = -624685.3555 HBOND = 0.0000
1-4 VDW = 1376.3272 1-4 EEL = -237967.1989 RESTRAINT = 8383.6370
EAMBER = -673754.6038
NSTEP ENERGY RMS GMAX NAME NUMBER
4950 -6.6545E+05 2.4554E-01 5.2580E+01 C2 4480
BOND = 49424.8558 ANGLE = 8157.4444 DIHED = 3277.2925
VDWAALS = 126745.6329 EEL = -624852.0941 HBOND = 0.0000
1-4 VDW = 1375.0530 1-4 EEL = -237964.0158 RESTRAINT = 8381.1596
EAMBER = -673835.8311
NSTEP ENERGY RMS GMAX NAME NUMBER
5000 -6.6555E+05 1.3803E-01 2.4988E+01 C2 4480
BOND = 49438.6216 ANGLE = 8149.7092 DIHED = 3276.5086
VDWAALS = 126816.3731 EEL = -625020.8669 HBOND = 0.0000
1-4 VDW = 1373.4050 1-4 EEL = -237958.9355 RESTRAINT = 8378.7541
EAMBER = -673925.1849
NSTEP ENERGY RMS GMAX NAME NUMBER
5050 -6.6651E+05 2.9522E-01 6.2205E+01 O149 478
BOND = 49638.3815 ANGLE = 8101.5933 DIHED = 3269.2146
VDWAALS = 127772.1015 EEL = -627082.1349 HBOND = 0.0000
1-4 VDW = 1364.4822 1-4 EEL = -237949.5701 RESTRAINT = 8373.0062
EAMBER = -674885.9319
NSTEP ENERGY RMS GMAX NAME NUMBER
5100 -6.6676E+05 3.4637E-01 6.5801E+01 O149 478
BOND = 49664.7787 ANGLE = 8075.5863 DIHED = 3266.0405
VDWAALS = 127931.8332 EEL = -627502.1440 HBOND = 0.0000
1-4 VDW = 1365.8317 1-4 EEL = -237951.6885 RESTRAINT = 8385.1534
EAMBER = -675149.7621
NSTEP ENERGY RMS GMAX NAME NUMBER
5150 -6.6701E+05 2.8181E-01 4.6890E+01 O149 478
BOND = 49699.8296 ANGLE = 8061.3115 DIHED = 3264.2014
VDWAALS = 128105.4410 EEL = -627937.1927 HBOND = 0.0000
1-4 VDW = 1362.7939 1-4 EEL = -237951.7745 RESTRAINT = 8386.6289
EAMBER = -675395.3898
NSTEP ENERGY RMS GMAX NAME NUMBER
5200 -6.6721E+05 2.8057E-01 4.4312E+01 O149 478
BOND = 49736.4560 ANGLE = 8048.8497 DIHED = 3262.3463
VDWAALS = 128257.5010 EEL = -628311.7232 HBOND = 0.0000
1-4 VDW = 1359.0843 1-4 EEL = -237950.8072 RESTRAINT = 8384.6717
EAMBER = -675598.2932
NSTEP ENERGY RMS GMAX NAME NUMBER
5250 -6.6744E+05 2.7344E-01 4.1104E+01 O149 478
BOND = 49775.4360 ANGLE = 8039.2686 DIHED = 3261.2011
VDWAALS = 128412.1369 EEL = -628705.6050 HBOND = 0.0000
1-4 VDW = 1355.7616 1-4 EEL = -237952.3951 RESTRAINT = 8378.7374
EAMBER = -675814.1960
NSTEP ENERGY RMS GMAX NAME NUMBER
5300 -6.6764E+05 2.7130E-01 3.9159E+01 O149 478
BOND = 49812.4333 ANGLE = 8032.0815 DIHED = 3261.1731
VDWAALS = 128561.4934 EEL = -629074.8270 HBOND = 0.0000
1-4 VDW = 1353.4676 1-4 EEL = -237954.8641 RESTRAINT = 8372.9635
EAMBER = -676009.0421
NSTEP ENERGY RMS GMAX NAME NUMBER
5350 -6.6785E+05 2.5793E-01 3.4915E+01 O149 478
BOND = 49851.8441 ANGLE = 8027.1021 DIHED = 3260.3476
VDWAALS = 128720.7651 EEL = -629462.3774 HBOND = 0.0000
1-4 VDW = 1351.2931 1-4 EEL = -237959.2796 RESTRAINT = 8364.8001
EAMBER = -676210.3049
NSTEP ENERGY RMS GMAX NAME NUMBER
5400 -6.6809E+05 2.8356E-01 3.2796E+01 C8 3867
BOND = 49900.2792 ANGLE = 8017.1363 DIHED = 3259.7291
VDWAALS = 128916.0204 EEL = -629923.3798 HBOND = 0.0000
1-4 VDW = 1347.3919 1-4 EEL = -237964.2317 RESTRAINT = 8361.7893
EAMBER = -676447.0545
NSTEP ENERGY RMS GMAX NAME NUMBER
5450 -6.6845E+05 1.8912E-01 2.2003E+01 O149 478
BOND = 49966.2291 ANGLE = 8010.9386 DIHED = 3258.4267
VDWAALS = 129220.7759 EEL = -630629.6448 HBOND = 0.0000
1-4 VDW = 1340.2817 1-4 EEL = -237966.9596 RESTRAINT = 8353.9946
EAMBER = -676799.9524
NSTEP ENERGY RMS GMAX NAME NUMBER
5500 -6.6908E+05 2.2287E-01 1.7635E+01 O149 478
BOND = 50098.9278 ANGLE = 7934.8086 DIHED = 3263.5122
VDWAALS = 129845.8278 EEL = -631951.4950 HBOND = 0.0000
1-4 VDW = 1323.8155 1-4 EEL = -237959.1849 RESTRAINT = 8364.5087
EAMBER = -677443.7880
NSTEP ENERGY RMS GMAX NAME NUMBER
5550 -6.6930E+05 2.0669E-01 1.7014E+01 C2 4005
BOND = 50130.6503 ANGLE = 7912.6155 DIHED = 3263.4476
VDWAALS = 129985.8731 EEL = -632312.4587 HBOND = 0.0000
1-4 VDW = 1319.9012 1-4 EEL = -237959.6060 RESTRAINT = 8363.6153
EAMBER = -677659.5771
NSTEP ENERGY RMS GMAX NAME NUMBER
5600 -6.6952E+05 1.8581E-01 1.3960E+01 C4 3944
BOND = 50165.9888 ANGLE = 7845.2939 DIHED = 3265.6992
VDWAALS = 130133.7657 EEL = -632637.0597 HBOND = 0.0000
1-4 VDW = 1314.0373 1-4 EEL = -237957.8025 RESTRAINT = 8352.7389
EAMBER = -677870.0772
NSTEP ENERGY RMS GMAX NAME NUMBER
5650 -6.6972E+05 1.8869E-01 1.5240E+01 O149 478
BOND = 50191.0203 ANGLE = 7834.6025 DIHED = 3264.8955
VDWAALS = 130272.0251 EEL = -632982.8042 HBOND = 0.0000
1-4 VDW = 1312.2540 1-4 EEL = -237956.7003 RESTRAINT = 8348.7763
EAMBER = -678064.7071
NSTEP ENERGY RMS GMAX NAME NUMBER
5700 -6.6988E+05 2.0639E-01 2.1220E+01 O149 478
BOND = 50220.4215 ANGLE = 7830.7887 DIHED = 3264.9008
VDWAALS = 130401.8727 EEL = -633294.9605 HBOND = 0.0000
1-4 VDW = 1310.5319 1-4 EEL = -237956.6365 RESTRAINT = 8347.7309
EAMBER = -678223.0813
NSTEP ENERGY RMS GMAX NAME NUMBER
5750 -6.7005E+05 2.5282E-01 2.2425E+01 C6 3871
BOND = 50258.1719 ANGLE = 7831.2984 DIHED = 3265.4523
VDWAALS = 130551.2147 EEL = -633651.4762 HBOND = 0.0000
1-4 VDW = 1309.5326 1-4 EEL = -237957.4484 RESTRAINT = 8343.2222
EAMBER = -678393.2548
NSTEP ENERGY RMS GMAX NAME NUMBER
5800 -6.7022E+05 3.1163E-01 2.9170E+01 O149 478
BOND = 50298.8679 ANGLE = 7838.7992 DIHED = 3266.5808
VDWAALS = 130701.1648 EEL = -634016.8808 HBOND = 0.0000
1-4 VDW = 1309.3425 1-4 EEL = -237960.6654 RESTRAINT = 8340.3948
EAMBER = -678562.7910
NSTEP ENERGY RMS GMAX NAME NUMBER
5850 -6.7044E+05 3.0107E-01 2.7357E+01 O149 478
BOND = 50344.3370 ANGLE = 7834.0641 DIHED = 3267.2104
VDWAALS = 130896.9563 EEL = -634463.3402 HBOND = 0.0000
1-4 VDW = 1309.0210 1-4 EEL = -237964.2086 RESTRAINT = 8339.9144
EAMBER = -678775.9601
NSTEP ENERGY RMS GMAX NAME NUMBER
5900 -6.7068E+05 3.1136E-01 2.9274E+01 O149 478
BOND = 50379.9882 ANGLE = 7825.0003 DIHED = 3266.4480
VDWAALS = 131084.6271 EEL = -634913.6451 HBOND = 0.0000
1-4 VDW = 1307.7785 1-4 EEL = -237965.1268 RESTRAINT = 8335.8219
EAMBER = -679014.9298
NSTEP ENERGY RMS GMAX NAME NUMBER
5950 -6.7089E+05 3.1469E-01 2.8104E+01 P 3983
BOND = 50416.7770 ANGLE = 7810.7298 DIHED = 3265.8033
VDWAALS = 131246.7740 EEL = -635306.8776 HBOND = 0.0000
1-4 VDW = 1307.7937 1-4 EEL = -237962.3503 RESTRAINT = 8330.6092
EAMBER = -679221.3500
NSTEP ENERGY RMS GMAX NAME NUMBER
6000 -6.7105E+05 2.8623E-01 2.2450E+01 C6 4537
BOND = 50434.3722 ANGLE = 7804.4842 DIHED = 3264.6829
VDWAALS = 131381.3281 EEL = -635602.1012 HBOND = 0.0000
1-4 VDW = 1309.2606 1-4 EEL = -237972.8959 RESTRAINT = 8330.6292
EAMBER = -679380.8691
NSTEP ENERGY RMS GMAX NAME NUMBER
6050 -6.7120E+05 2.8671E-01 2.5708E+01 C6 4505
BOND = 50465.7661 ANGLE = 7793.8451 DIHED = 3262.8769
VDWAALS = 131504.3154 EEL = -635894.8913 HBOND = 0.0000
1-4 VDW = 1307.2559 1-4 EEL = -237968.3913 RESTRAINT = 8327.6506
EAMBER = -679529.2231
NSTEP ENERGY RMS GMAX NAME NUMBER
6100 -6.7137E+05 2.6914E-01 2.4201E+01 C6 4505
BOND = 50491.8643 ANGLE = 7784.5448 DIHED = 3260.9001
VDWAALS = 131648.6323 EEL = -636218.5861 HBOND = 0.0000
1-4 VDW = 1305.8910 1-4 EEL = -237969.8247 RESTRAINT = 8325.3643
EAMBER = -679696.5783
NSTEP ENERGY RMS GMAX NAME NUMBER
6150 -6.7154E+05 2.7001E-01 2.3476E+01 C6 4505
BOND = 50528.9356 ANGLE = 7777.1729 DIHED = 3258.5023
VDWAALS = 131798.5918 EEL = -636561.1180 HBOND = 0.0000
1-4 VDW = 1304.3191 1-4 EEL = -237970.9814 RESTRAINT = 8324.1083
EAMBER = -679864.5778
NSTEP ENERGY RMS GMAX NAME NUMBER
6200 -6.7170E+05 2.8680E-01 2.9796E+01 C6 4505
BOND = 50556.5173 ANGLE = 7770.3290 DIHED = 3256.0195
VDWAALS = 131929.6627 EEL = -636869.6130 HBOND = 0.0000
1-4 VDW = 1302.0540 1-4 EEL = -237971.6660 RESTRAINT = 8324.3087
EAMBER = -680026.6966
NSTEP ENERGY RMS GMAX NAME NUMBER
6250 -6.7186E+05 3.2418E-01 3.6088E+01 C6 4505
BOND = 50587.6080 ANGLE = 7765.8688 DIHED = 3253.6564
VDWAALS = 132062.1194 EEL = -637183.7673 HBOND = 0.0000
1-4 VDW = 1300.3007 1-4 EEL = -237972.5653 RESTRAINT = 8324.3115
EAMBER = -680186.7792
NSTEP ENERGY RMS GMAX NAME NUMBER
6300 -6.7206E+05 3.9448E-01 3.7426E+01 C6 4505
BOND = 50632.1490 ANGLE = 7759.7215 DIHED = 3251.2846
VDWAALS = 132225.9759 EEL = -637573.3489 HBOND = 0.0000
1-4 VDW = 1298.5009 1-4 EEL = -237971.2138 RESTRAINT = 8320.9128
EAMBER = -680376.9309
NSTEP ENERGY RMS GMAX NAME NUMBER
6350 -6.7227E+05 4.2276E-01 4.9184E+01 C4 4513
BOND = 50685.2224 ANGLE = 7750.0465 DIHED = 3249.4658
VDWAALS = 132426.0716 EEL = -638024.0345 HBOND = 0.0000
1-4 VDW = 1297.5591 1-4 EEL = -237969.6889 RESTRAINT = 8318.4670
EAMBER = -680585.3581
NSTEP ENERGY RMS GMAX NAME NUMBER
6400 -6.7244E+05 3.3833E-01 4.8771E+01 C4 4513
BOND = 50715.8764 ANGLE = 7745.9654 DIHED = 3248.3604
VDWAALS = 132584.9581 EEL = -638380.5100 HBOND = 0.0000
1-4 VDW = 1295.4723 1-4 EEL = -237968.2701 RESTRAINT = 8313.2921
EAMBER = -680758.1475
NSTEP ENERGY RMS GMAX NAME NUMBER
6450 -6.7262E+05 3.3553E-01 4.4246E+01 C4 4513
BOND = 50753.9474 ANGLE = 7746.0677 DIHED = 3247.7601
VDWAALS = 132747.9418 EEL = -638752.9791 HBOND = 0.0000
1-4 VDW = 1294.2824 1-4 EEL = -237969.1133 RESTRAINT = 8309.2696
EAMBER = -680932.0930
NSTEP ENERGY RMS GMAX NAME NUMBER
6500 -6.7278E+05 3.3407E-01 5.8273E+01 C4 4513
BOND = 50792.4640 ANGLE = 7737.8820 DIHED = 3247.2714
VDWAALS = 132885.6362 EEL = -639078.4176 HBOND = 0.0000
1-4 VDW = 1293.1829 1-4 EEL = -237970.1656 RESTRAINT = 8307.2788
EAMBER = -681092.1467
NSTEP ENERGY RMS GMAX NAME NUMBER
6550 -6.7291E+05 4.2299E-01 8.3275E+01 C4 4513
BOND = 50829.1050 ANGLE = 7735.1579 DIHED = 3247.1531
VDWAALS = 132993.4523 EEL = -639342.9020 HBOND = 0.0000
1-4 VDW = 1292.8935 1-4 EEL = -237971.6185 RESTRAINT = 8305.7303
EAMBER = -681216.7586
NSTEP ENERGY RMS GMAX NAME NUMBER
6600 -6.7306E+05 3.5351E-01 5.1321E+01 C4 4513
BOND = 50854.7556 ANGLE = 7727.7852 DIHED = 3247.3184
VDWAALS = 133105.1704 EEL = -639622.2912 HBOND = 0.0000
1-4 VDW = 1291.0384 1-4 EEL = -237968.5711 RESTRAINT = 8301.5027
EAMBER = -681364.7944
NSTEP ENERGY RMS GMAX NAME NUMBER
6650 -6.7317E+05 2.7522E-01 4.7437E+01 C4 4513
BOND = 50859.0255 ANGLE = 7727.4560 DIHED = 3247.4727
VDWAALS = 133196.2453 EEL = -639820.2753 HBOND = 0.0000
1-4 VDW = 1290.1640 1-4 EEL = -237971.3733 RESTRAINT = 8299.3031
EAMBER = -681471.2851
NSTEP ENERGY RMS GMAX NAME NUMBER
6700 -6.7330E+05 3.0314E-01 3.7413E+01 C6 4505
BOND = 50893.0038 ANGLE = 7719.3407 DIHED = 3247.5908
VDWAALS = 133297.1502 EEL = -640071.5485 HBOND = 0.0000
1-4 VDW = 1288.1814 1-4 EEL = -237968.3047 RESTRAINT = 8297.2760
EAMBER = -681594.5863
NSTEP ENERGY RMS GMAX NAME NUMBER
6750 -6.7344E+05 1.8768E-01 2.5965E+01 C4 4513
BOND = 50873.0443 ANGLE = 7708.0299 DIHED = 3249.9659
VDWAALS = 133416.5624 EEL = -640299.7547 HBOND = 0.0000
1-4 VDW = 1283.3531 1-4 EEL = -237966.1539 RESTRAINT = 8295.6943
EAMBER = -681734.9530
NSTEP ENERGY RMS GMAX NAME NUMBER
6800 -6.7357E+05 1.8572E-01 1.8282E+01 O 93387
BOND = 50879.9112 ANGLE = 7675.2291 DIHED = 3253.9184
VDWAALS = 133528.5902 EEL = -640527.0258 HBOND = 0.0000
1-4 VDW = 1275.4217 1-4 EEL = -237956.5996 RESTRAINT = 8298.5200
EAMBER = -681870.5548
NSTEP ENERGY RMS GMAX NAME NUMBER
6850 -6.7368E+05 1.7861E-01 2.2090E+01 O 93387
BOND = 50901.1426 ANGLE = 7663.2856 DIHED = 3254.8187
VDWAALS = 133628.8462 EEL = -640749.4710 HBOND = 0.0000
1-4 VDW = 1274.3225 1-4 EEL = -237954.2177 RESTRAINT = 8296.3286
EAMBER = -681981.2732
NSTEP ENERGY RMS GMAX NAME NUMBER
6900 -6.7379E+05 1.8146E-01 2.0758E+01 H1f9 2104
BOND = 50956.8839 ANGLE = 7652.1670 DIHED = 3255.8188
VDWAALS = 133723.4821 EEL = -640993.6467 HBOND = 0.0000
1-4 VDW = 1274.3125 1-4 EEL = -237953.5071 RESTRAINT = 8294.3541
EAMBER = -682084.4896
NSTEP ENERGY RMS GMAX NAME NUMBER
6950 -6.7390E+05 1.3702E-01 1.1861E+01 H1f9 2104
BOND = 50982.7521 ANGLE = 7644.4653 DIHED = 3256.7826
VDWAALS = 133816.1484 EEL = -641211.3929 HBOND = 0.0000
1-4 VDW = 1274.6439 1-4 EEL = -237951.1482 RESTRAINT = 8292.4725
EAMBER = -682187.7488
NSTEP ENERGY RMS GMAX NAME NUMBER
7000 -6.7400E+05 1.5826E-01 1.6973E+01 C6 4505
BOND = 50998.6705 ANGLE = 7639.5682 DIHED = 3256.7164
VDWAALS = 133919.1760 EEL = -641433.1925 HBOND = 0.0000
1-4 VDW = 1274.4460 1-4 EEL = -237950.1557 RESTRAINT = 8290.3723
EAMBER = -682294.7711
NSTEP ENERGY RMS GMAX NAME NUMBER
7050 -6.7412E+05 1.4483E-01 1.2584E+01 O4a 2113
BOND = 51001.0540 ANGLE = 7638.3833 DIHED = 3256.0441
VDWAALS = 134016.1937 EEL = -641644.7984 HBOND = 0.0000
1-4 VDW = 1274.3810 1-4 EEL = -237949.9539 RESTRAINT = 8284.8029
EAMBER = -682408.6963
NSTEP ENERGY RMS GMAX NAME NUMBER
7100 -6.7423E+05 1.4409E-01 1.5927E+01 C6 4505
BOND = 51020.0142 ANGLE = 7630.4015 DIHED = 3255.7906
VDWAALS = 134088.0886 EEL = -641834.1047 HBOND = 0.0000
1-4 VDW = 1270.8366 1-4 EEL = -237947.9666 RESTRAINT = 8284.8251
EAMBER = -682516.9397
NSTEP ENERGY RMS GMAX NAME NUMBER
7150 -6.7435E+05 1.6246E-01 1.3898E+01 O4a 2113
BOND = 51042.0493 ANGLE = 7624.2241 DIHED = 3256.6410
VDWAALS = 134207.3772 EEL = -642089.6065 HBOND = 0.0000
1-4 VDW = 1267.8859 1-4 EEL = -237948.6775 RESTRAINT = 8293.5331
EAMBER = -682640.1065
NSTEP ENERGY RMS GMAX NAME NUMBER
7200 -6.7449E+05 2.6141E-01 4.2807E+01 C188 2766
BOND = 51071.0502 ANGLE = 7554.2317 DIHED = 3260.9921
VDWAALS = 134295.6855 EEL = -642291.2085 HBOND = 0.0000
1-4 VDW = 1251.5054 1-4 EEL = -237920.8005 RESTRAINT = 8292.2502
EAMBER = -682778.5440
NSTEP ENERGY RMS GMAX NAME NUMBER
7250 -6.7462E+05 1.8768E-01 2.6264E+01 O83 2778
BOND = 51084.5772 ANGLE = 7535.4637 DIHED = 3259.8965
VDWAALS = 134377.9559 EEL = -642503.1267 HBOND = 0.0000
1-4 VDW = 1250.8711 1-4 EEL = -237914.3084 RESTRAINT = 8290.9959
EAMBER = -682908.6707
NSTEP ENERGY RMS GMAX NAME NUMBER
7300 -6.7472E+05 1.6095E-01 1.7164E+01 C4 4513
BOND = 51094.6360 ANGLE = 7534.0608 DIHED = 3258.5505
VDWAALS = 134447.0064 EEL = -642682.1742 HBOND = 0.0000
1-4 VDW = 1248.1064 1-4 EEL = -237916.5321 RESTRAINT = 8292.7527
EAMBER = -683016.3462
NSTEP ENERGY RMS GMAX NAME NUMBER
7350 -6.7482E+05 1.4479E-01 1.7123E+01 C187 2765
BOND = 51116.3829 ANGLE = 7524.5050 DIHED = 3258.1359
VDWAALS = 134525.4586 EEL = -642871.4357 HBOND = 0.0000
1-4 VDW = 1247.1544 1-4 EEL = -237914.1998 RESTRAINT = 8294.3072
EAMBER = -683113.9986
NSTEP ENERGY RMS GMAX NAME NUMBER
7400 -6.7490E+05 1.3653E-01 1.3100E+01 C18c 2781
BOND = 51133.1082 ANGLE = 7522.4471 DIHED = 3257.8837
VDWAALS = 134601.7265 EEL = -643037.5734 HBOND = 0.0000
1-4 VDW = 1246.5145 1-4 EEL = -237915.9522 RESTRAINT = 8294.3806
EAMBER = -683191.8456
NSTEP ENERGY RMS GMAX NAME NUMBER
7450 -6.7498E+05 1.3185E-01 1.1083E+01 H390 2771
BOND = 51136.6218 ANGLE = 7521.2338 DIHED = 3257.8730
VDWAALS = 134687.6713 EEL = -643204.0943 HBOND = 0.0000
1-4 VDW = 1245.8091 1-4 EEL = -237918.4564 RESTRAINT = 8295.1966
EAMBER = -683273.3417
NSTEP ENERGY RMS GMAX NAME NUMBER
7500 -6.7507E+05 1.3908E-01 1.2868E+01 H390 2771
BOND = 51168.3478 ANGLE = 7520.5577 DIHED = 3257.9725
VDWAALS = 134797.3431 EEL = -643437.6835 HBOND = 0.0000
1-4 VDW = 1245.1841 1-4 EEL = -237921.2830 RESTRAINT = 8297.2364
EAMBER = -683369.5612
NSTEP ENERGY RMS GMAX NAME NUMBER
7550 -6.7517E+05 1.4423E-01 1.4127E+01 H390 2771
BOND = 51186.7719 ANGLE = 7518.9162 DIHED = 3257.9259
VDWAALS = 134891.2052 EEL = -643644.3364 HBOND = 0.0000
1-4 VDW = 1244.3643 1-4 EEL = -237918.5207 RESTRAINT = 8295.2176
EAMBER = -683463.6736
NSTEP ENERGY RMS GMAX NAME NUMBER
7600 -6.7525E+05 1.4241E-01 1.4413E+01 O84 2779
BOND = 51199.8335 ANGLE = 7517.4134 DIHED = 3257.9858
VDWAALS = 134979.6422 EEL = -643829.5983 HBOND = 0.0000
1-4 VDW = 1243.7303 1-4 EEL = -237918.0159 RESTRAINT = 8294.9914
EAMBER = -683549.0090
NSTEP ENERGY RMS GMAX NAME NUMBER
7650 -6.7534E+05 1.4493E-01 1.8764E+01 C187 2765
BOND = 51222.8800 ANGLE = 7513.7868 DIHED = 3258.0299
VDWAALS = 135059.4679 EEL = -644010.0938 HBOND = 0.0000
1-4 VDW = 1243.1842 1-4 EEL = -237916.9522 RESTRAINT = 8294.5404
EAMBER = -683629.6972
NSTEP ENERGY RMS GMAX NAME NUMBER
7700 -6.7542E+05 1.3188E-01 1.1194E+01 H390 2771
BOND = 51243.8550 ANGLE = 7509.6597 DIHED = 3258.1223
VDWAALS = 135155.2858 EEL = -644206.1609 HBOND = 0.0000
1-4 VDW = 1243.1389 1-4 EEL = -237920.3427 RESTRAINT = 8296.4195
EAMBER = -683716.4420
NSTEP ENERGY RMS GMAX NAME NUMBER
7750 -6.7552E+05 1.5356E-01 1.5908E+01 P 4615
BOND = 51256.1510 ANGLE = 7508.1951 DIHED = 3258.1192
VDWAALS = 135272.7631 EEL = -644431.4720 HBOND = 0.0000
1-4 VDW = 1242.7759 1-4 EEL = -237921.3566 RESTRAINT = 8297.7161
EAMBER = -683814.8243
NSTEP ENERGY RMS GMAX NAME NUMBER
7800 -6.7560E+05 1.5664E-01 1.5112E+01 C4 4513
BOND = 51282.6683 ANGLE = 7505.9707 DIHED = 3258.0211
VDWAALS = 135356.2257 EEL = -644617.8716 HBOND = 0.0000
1-4 VDW = 1242.2320 1-4 EEL = -237919.9959 RESTRAINT = 8296.0066
EAMBER = -683892.7496
NSTEP ENERGY RMS GMAX NAME NUMBER
7850 -6.7568E+05 1.5874E-01 1.3898E+01 C187 2765
BOND = 51290.5315 ANGLE = 7502.8267 DIHED = 3257.9720
VDWAALS = 135440.8298 EEL = -644789.9058 HBOND = 0.0000
1-4 VDW = 1241.9402 1-4 EEL = -237918.9341 RESTRAINT = 8294.3611
EAMBER = -683974.7397
NSTEP ENERGY RMS GMAX NAME NUMBER
7900 -6.7576E+05 1.7213E-01 1.8866E+01 C187 2765
BOND = 51306.2453 ANGLE = 7500.5565 DIHED = 3257.8638
VDWAALS = 135509.4304 EEL = -644951.2431 HBOND = 0.0000
1-4 VDW = 1241.3404 1-4 EEL = -237915.1405 RESTRAINT = 8290.3001
EAMBER = -684050.9473
NSTEP ENERGY RMS GMAX NAME NUMBER
7950 -6.7584E+05 1.7601E-01 1.5197E+01 C5 4504
BOND = 51312.9724 ANGLE = 7497.6280 DIHED = 3257.9528
VDWAALS = 135602.1970 EEL = -645127.1666 HBOND = 0.0000
1-4 VDW = 1241.3703 1-4 EEL = -237919.6263 RESTRAINT = 8291.9111
EAMBER = -684134.6723
NSTEP ENERGY RMS GMAX NAME NUMBER
8000 -6.7593E+05 1.7385E-01 1.8078E+01 C5 4504
BOND = 51330.8989 ANGLE = 7496.5377 DIHED = 3257.9978
VDWAALS = 135680.7174 EEL = -645310.2257 HBOND = 0.0000
1-4 VDW = 1241.0743 1-4 EEL = -237917.2481 RESTRAINT = 8288.4092
EAMBER = -684220.2477
NSTEP ENERGY RMS GMAX NAME NUMBER
8050 -6.7605E+05 1.5799E-01 1.9237E+01 O298 926
BOND = 51373.4847 ANGLE = 7492.1531 DIHED = 3258.2628
VDWAALS = 135800.4185 EEL = -645586.1531 HBOND = 0.0000
1-4 VDW = 1240.9177 1-4 EEL = -237916.4904 RESTRAINT = 8287.6629
EAMBER = -684337.4067
NSTEP ENERGY RMS GMAX NAME NUMBER
8100 -6.7614E+05 1.5121E-01 1.8072E+01 H1 48763
BOND = 51395.9827 ANGLE = 7489.8943 DIHED = 3258.6012
VDWAALS = 135856.2759 EEL = -645748.5269 HBOND = 0.0000
1-4 VDW = 1239.8950 1-4 EEL = -237914.4470 RESTRAINT = 8283.0505
EAMBER = -684422.3248
NSTEP ENERGY RMS GMAX NAME NUMBER
8150 -6.7620E+05 1.3928E-01 1.7694E+01 H1 48763
BOND = 51403.3520 ANGLE = 7487.0623 DIHED = 3259.0022
VDWAALS = 135912.0159 EEL = -645872.3690 HBOND = 0.0000
1-4 VDW = 1238.7950 1-4 EEL = -237913.8434 RESTRAINT = 8283.2648
EAMBER = -684485.9850
NSTEP ENERGY RMS GMAX NAME NUMBER
8200 -6.7626E+05 1.4958E-01 1.5014E+01 H1 48763
BOND = 51425.1364 ANGLE = 7485.7223 DIHED = 3259.3641
VDWAALS = 135966.9544 EEL = -646006.6824 HBOND = 0.0000
1-4 VDW = 1238.2067 1-4 EEL = -237913.6881 RESTRAINT = 8282.4769
EAMBER = -684544.9867
NSTEP ENERGY RMS GMAX NAME NUMBER
8250 -6.7632E+05 1.2170E-01 7.5265E+00 C6 4151
BOND = 51418.3823 ANGLE = 7483.9909 DIHED = 3259.6817
VDWAALS = 136021.7483 EEL = -646112.6696 HBOND = 0.0000
1-4 VDW = 1237.5520 1-4 EEL = -237912.1370 RESTRAINT = 8282.0417
EAMBER = -684603.4514
NSTEP ENERGY RMS GMAX NAME NUMBER
8300 -6.7639E+05 1.2843E-01 9.0539E+00 C6 4151
BOND = 51437.6062 ANGLE = 7484.1072 DIHED = 3260.0470
VDWAALS = 136076.9317 EEL = -646250.0380 HBOND = 0.0000
1-4 VDW = 1237.3761 1-4 EEL = -237911.7122 RESTRAINT = 8279.7277
EAMBER = -684665.6820
NSTEP ENERGY RMS GMAX NAME NUMBER
8350 -6.7645E+05 1.2955E-01 8.8376E+00 C187 2765
BOND = 51446.7031 ANGLE = 7484.5089 DIHED = 3260.4122
VDWAALS = 136135.9743 EEL = -646383.4877 HBOND = 0.0000
1-4 VDW = 1237.2414 1-4 EEL = -237913.2490 RESTRAINT = 8278.0172
EAMBER = -684731.8968
NSTEP ENERGY RMS GMAX NAME NUMBER
8400 -6.7652E+05 1.1008E-01 1.1096E+01 C187 2765
BOND = 51475.4012 ANGLE = 7482.7739 DIHED = 3260.7435
VDWAALS = 136182.2374 EEL = -646518.7048 HBOND = 0.0000
1-4 VDW = 1237.2557 1-4 EEL = -237912.1484 RESTRAINT = 8274.1969
EAMBER = -684792.4416
NSTEP ENERGY RMS GMAX NAME NUMBER
8450 -6.7660E+05 9.0144E-02 8.6194E+00 C4 4513
BOND = 51481.1218 ANGLE = 7480.3122 DIHED = 3261.0469
VDWAALS = 136257.5780 EEL = -646678.5948 HBOND = 0.0000
1-4 VDW = 1236.8704 1-4 EEL = -237911.6036 RESTRAINT = 8273.3949
EAMBER = -684873.2690
NSTEP ENERGY RMS GMAX NAME NUMBER
8500 -6.7667E+05 7.7854E-02 7.3780E+00 C187 2765
BOND = 51507.2471 ANGLE = 7474.4275 DIHED = 3261.5265
VDWAALS = 136328.5090 EEL = -646845.2855 HBOND = 0.0000
1-4 VDW = 1235.8603 1-4 EEL = -237905.0877 RESTRAINT = 8270.1267
EAMBER = -684942.8027
NSTEP ENERGY RMS GMAX NAME NUMBER
8550 -6.7682E+05 9.5781E-02 6.1637E+00 C6 4313
BOND = 51521.9052 ANGLE = 7461.6732 DIHED = 3262.4147
VDWAALS = 136474.3760 EEL = -647142.7679 HBOND = 0.0000
1-4 VDW = 1234.1455 1-4 EEL = -237896.0737 RESTRAINT = 8268.5468
EAMBER = -685084.3269
NSTEP ENERGY RMS GMAX NAME NUMBER
8600 -6.7693E+05 8.5661E-02 5.6704E+00 O 53058
BOND = 51542.8720 ANGLE = 7455.5517 DIHED = 3263.2946
VDWAALS = 136601.0672 EEL = -647400.5974 HBOND = 0.0000
1-4 VDW = 1233.8145 1-4 EEL = -237896.3722 RESTRAINT = 8267.1867
EAMBER = -685200.3696
NSTEP ENERGY RMS GMAX NAME NUMBER
8650 -6.7702E+05 7.9875E-02 5.9115E+00 Ac9 879
BOND = 51566.2449 ANGLE = 7453.4661 DIHED = 3263.7435
VDWAALS = 136678.4684 EEL = -647579.6092 HBOND = 0.0000
1-4 VDW = 1233.7972 1-4 EEL = -237901.0162 RESTRAINT = 8266.1020
EAMBER = -685284.9053
NSTEP ENERGY RMS GMAX NAME NUMBER
8700 -6.7709E+05 8.7547E-02 7.7084E+00 C2 4510
BOND = 51588.6305 ANGLE = 7450.2393 DIHED = 3263.8537
VDWAALS = 136747.5514 EEL = -647741.2894 HBOND = 0.0000
1-4 VDW = 1233.5468 1-4 EEL = -237901.2076 RESTRAINT = 8265.6797
EAMBER = -685358.6753
NSTEP ENERGY RMS GMAX NAME NUMBER
8750 -6.7717E+05 7.9755E-02 6.6992E+00 C4 4513
BOND = 51599.9746 ANGLE = 7448.6381 DIHED = 3263.9184
VDWAALS = 136813.5264 EEL = -647893.6461 HBOND = 0.0000
1-4 VDW = 1233.1244 1-4 EEL = -237901.7587 RESTRAINT = 8264.6634
EAMBER = -685436.2228
NSTEP ENERGY RMS GMAX NAME NUMBER
8800 -6.7724E+05 6.9827E-02 4.8798E+00 O 144306
BOND = 51616.7912 ANGLE = 7445.8032 DIHED = 3264.1322
VDWAALS = 136883.9686 EEL = -648049.8562 HBOND = 0.0000
1-4 VDW = 1232.7799 1-4 EEL = -237902.3737 RESTRAINT = 8264.6521
EAMBER = -685508.7549
NSTEP ENERGY RMS GMAX NAME NUMBER
8850 -6.7730E+05 8.6384E-02 5.1854E+00 H201 2116
BOND = 51628.8130 ANGLE = 7444.6481 DIHED = 3264.3230
VDWAALS = 136936.1933 EEL = -648164.9630 HBOND = 0.0000
1-4 VDW = 1232.4455 1-4 EEL = -237902.0603 RESTRAINT = 8263.6870
EAMBER = -685560.6003
NSTEP ENERGY RMS GMAX NAME NUMBER
8900 -6.7735E+05 8.1182E-02 5.9613E+00 C4 4158
BOND = 51639.4485 ANGLE = 7442.6702 DIHED = 3264.5033
VDWAALS = 136990.7040 EEL = -648283.7398 HBOND = 0.0000
1-4 VDW = 1232.0920 1-4 EEL = -237901.2908 RESTRAINT = 8262.4622
EAMBER = -685615.6126
NSTEP ENERGY RMS GMAX NAME NUMBER
8950 -6.7740E+05 7.8225E-02 7.8498E+00 C2 4510
BOND = 51649.5708 ANGLE = 7441.5681 DIHED = 3264.6592
VDWAALS = 137033.2339 EEL = -648383.6721 HBOND = 0.0000
1-4 VDW = 1231.6170 1-4 EEL = -237898.5187 RESTRAINT = 8260.2125
EAMBER = -685661.5419
NSTEP ENERGY RMS GMAX NAME NUMBER
9000 -6.7747E+05 6.7315E-02 6.8461E+00 C2 4510
BOND = 51666.4826 ANGLE = 7440.4163 DIHED = 3264.8284
VDWAALS = 137101.5725 EEL = -648539.0805 HBOND = 0.0000
1-4 VDW = 1231.1309 1-4 EEL = -237897.5696 RESTRAINT = 8258.0016
EAMBER = -685732.2195
NSTEP ENERGY RMS GMAX NAME NUMBER
9050 -6.7755E+05 7.0621E-02 5.0405E+00 C4 4158
BOND = 51683.7052 ANGLE = 7440.2775 DIHED = 3264.9650
VDWAALS = 137177.4196 EEL = -648708.1070 HBOND = 0.0000
1-4 VDW = 1230.3783 1-4 EEL = -237897.0981 RESTRAINT = 8255.5810
EAMBER = -685808.4595
NSTEP ENERGY RMS GMAX NAME NUMBER
9100 -6.7764E+05 1.4801E-01 2.2751E+01 C2 4510
BOND = 51714.9477 ANGLE = 7439.8524 DIHED = 3265.3987
VDWAALS = 137262.2895 EEL = -648903.4226 HBOND = 0.0000
1-4 VDW = 1230.1221 1-4 EEL = -237899.7926 RESTRAINT = 8253.6377
EAMBER = -685890.6048
NSTEP ENERGY RMS GMAX NAME NUMBER
9150 -6.7771E+05 8.9281E-02 8.3078E+00 C2 4510
BOND = 51713.1218 ANGLE = 7435.7183 DIHED = 3265.6368
VDWAALS = 137326.5400 EEL = -649035.1132 HBOND = 0.0000
1-4 VDW = 1228.8835 1-4 EEL = -237896.3783 RESTRAINT = 8253.9388
EAMBER = -685961.5911
NSTEP ENERGY RMS GMAX NAME NUMBER
9200 -6.7778E+05 8.8125E-02 7.7781E+00 C4 4513
BOND = 51725.6585 ANGLE = 7432.5836 DIHED = 3265.7786
VDWAALS = 137393.4392 EEL = -649188.0030 HBOND = 0.0000
1-4 VDW = 1228.1481 1-4 EEL = -237894.3443 RESTRAINT = 8253.7325
EAMBER = -686036.7392
NSTEP ENERGY RMS GMAX NAME NUMBER
9250 -6.7786E+05 7.8858E-02 5.6754E+00 C4 4513
BOND = 51744.7154 ANGLE = 7429.6985 DIHED = 3265.7921
VDWAALS = 137462.6930 EEL = -649348.7296 HBOND = 0.0000
1-4 VDW = 1227.1999 1-4 EEL = -237892.2622 RESTRAINT = 8253.1312
EAMBER = -686110.8929
NSTEP ENERGY RMS GMAX NAME NUMBER
9300 -6.7793E+05 7.7609E-02 4.0980E+00 O 58086
BOND = 51757.5715 ANGLE = 7426.8408 DIHED = 3266.1264
VDWAALS = 137524.9293 EEL = -649492.3207 HBOND = 0.0000
1-4 VDW = 1226.3590 1-4 EEL = -237888.5322 RESTRAINT = 8250.9881
EAMBER = -686179.0259
NSTEP ENERGY RMS GMAX NAME NUMBER
9350 -6.7806E+05 1.0398E-01 1.1762E+01 C8 23
BOND = 51785.2077 ANGLE = 7417.9517 DIHED = 3266.6934
VDWAALS = 137658.5843 EEL = -649779.6156 HBOND = 0.0000
1-4 VDW = 1225.5201 1-4 EEL = -237879.3145 RESTRAINT = 8247.2926
EAMBER = -686304.9729
NSTEP ENERGY RMS GMAX NAME NUMBER
9400 -6.7812E+05 1.2728E-01 1.6728E+01 O152 490
BOND = 51796.5876 ANGLE = 7402.7461 DIHED = 3265.8040
VDWAALS = 137718.3045 EEL = -649912.1169 HBOND = 0.0000
1-4 VDW = 1228.8976 1-4 EEL = -237872.4018 RESTRAINT = 8250.5579
EAMBER = -686372.1789
NSTEP ENERGY RMS GMAX NAME NUMBER
9450 -6.7821E+05 8.1009E-02 7.0586E+00 H1 72700
BOND = 51812.1836 ANGLE = 7399.5196 DIHED = 3266.4867
VDWAALS = 137812.3010 EEL = -650110.1124 HBOND = 0.0000
1-4 VDW = 1227.8655 1-4 EEL = -237870.0523 RESTRAINT = 8250.4817
EAMBER = -686461.8083
NSTEP ENERGY RMS GMAX NAME NUMBER
9500 -6.7828E+05 6.5863E-02 5.7517E+00 C120 2368
BOND = 51829.1949 ANGLE = 7395.7430 DIHED = 3266.8202
VDWAALS = 137893.5256 EEL = -650277.8178 HBOND = 0.0000
1-4 VDW = 1227.2834 1-4 EEL = -237868.2366 RESTRAINT = 8250.7699
EAMBER = -686533.4873
NSTEP ENERGY RMS GMAX NAME NUMBER
9550 -6.7836E+05 6.9818E-02 5.3133E+00 C4 4158
BOND = 51846.1656 ANGLE = 7392.8831 DIHED = 3267.2528
VDWAALS = 137978.7824 EEL = -650455.5828 HBOND = 0.0000
1-4 VDW = 1226.9556 1-4 EEL = -237866.5900 RESTRAINT = 8250.6376
EAMBER = -686610.1332
NSTEP ENERGY RMS GMAX NAME NUMBER
9600 -6.7843E+05 7.4089E-02 4.5507E+00 C120 2368
BOND = 51862.2979 ANGLE = 7389.2252 DIHED = 3267.6446
VDWAALS = 138063.5584 EEL = -650630.8315 HBOND = 0.0000
1-4 VDW = 1226.6958 1-4 EEL = -237865.7155 RESTRAINT = 8252.8721
EAMBER = -686687.1251
NSTEP ENERGY RMS GMAX NAME NUMBER
9650 -6.7849E+05 9.3267E-02 6.7802E+00 C2 4162
BOND = 51874.9356 ANGLE = 7388.7330 DIHED = 3268.1015
VDWAALS = 138132.9895 EEL = -650771.0190 HBOND = 0.0000
1-4 VDW = 1226.4475 1-4 EEL = -237864.7634 RESTRAINT = 8252.8716
EAMBER = -686744.5753
NSTEP ENERGY RMS GMAX NAME NUMBER
9700 -6.7855E+05 9.9400E-02 7.3712E+00 P 4263
BOND = 51887.6886 ANGLE = 7384.3681 DIHED = 3268.3112
VDWAALS = 138193.7703 EEL = -650896.9509 HBOND = 0.0000
1-4 VDW = 1226.1459 1-4 EEL = -237859.3928 RESTRAINT = 8250.3642
EAMBER = -686796.0597
NSTEP ENERGY RMS GMAX NAME NUMBER
9750 -6.7873E+05 7.8825E-02 1.0647E+01 C120 2368
BOND = 51928.2249 ANGLE = 7378.4237 DIHED = 3269.2860
VDWAALS = 138426.2207 EEL = -651341.4537 HBOND = 0.0000
1-4 VDW = 1224.4898 1-4 EEL = -237854.8738 RESTRAINT = 8242.7341
EAMBER = -686969.6822
NSTEP ENERGY RMS GMAX NAME NUMBER
9800 -6.7879E+05 8.5602E-02 6.4404E+00 C120 2368
BOND = 51935.6316 ANGLE = 7378.0690 DIHED = 3269.7045
VDWAALS = 138498.7397 EEL = -651478.6226 HBOND = 0.0000
1-4 VDW = 1224.3216 1-4 EEL = -237859.4555 RESTRAINT = 8242.0265
EAMBER = -687031.6116
NSTEP ENERGY RMS GMAX NAME NUMBER
9850 -6.7885E+05 7.3229E-02 6.3907E+00 P 4263
BOND = 51953.5386 ANGLE = 7377.4364 DIHED = 3269.9813
VDWAALS = 138551.6911 EEL = -651601.5991 HBOND = 0.0000
1-4 VDW = 1223.4234 1-4 EEL = -237860.6960 RESTRAINT = 8240.0178
EAMBER = -687086.2243
NSTEP ENERGY RMS GMAX NAME NUMBER
9900 -6.7893E+05 1.4903E-01 1.4677E+01 H381 2747
BOND = 51975.6594 ANGLE = 7333.5957 DIHED = 3274.7050
VDWAALS = 138630.3003 EEL = -651742.9121 HBOND = 0.0000
1-4 VDW = 1213.2291 1-4 EEL = -237857.9744 RESTRAINT = 8239.8528
EAMBER = -687173.3971
NSTEP ENERGY RMS GMAX NAME NUMBER
9950 -6.7903E+05 1.1364E-01 1.1129E+01 H41a 2994
BOND = 51973.7774 ANGLE = 7295.8484 DIHED = 3278.4124
VDWAALS = 138666.7099 EEL = -651840.9467 HBOND = 0.0000
1-4 VDW = 1210.6174 1-4 EEL = -237851.8952 RESTRAINT = 8235.3399
EAMBER = -687267.4765
NSTEP ENERGY RMS GMAX NAME NUMBER
10000 -6.7910E+05 1.2888E-01 1.7075E+01 O 87591
BOND = 51980.3335 ANGLE = 7287.5495 DIHED = 3278.1777
VDWAALS = 138704.7654 EEL = -651937.1256 HBOND = 0.0000
1-4 VDW = 1211.6485 1-4 EEL = -237852.4369 RESTRAINT = 8231.7763
EAMBER = -687327.0879
Maximum number of minimization cycles reached.
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
10000 -6.7910E+05 1.2888E-01 1.7075E+01 O 87591
BOND = 51980.3335 ANGLE = 7287.5495 DIHED = 3278.1777
VDWAALS = 138704.7654 EEL = -651937.1256 HBOND = 0.0000
1-4 VDW = 1211.6485 1-4 EEL = -237852.4369 RESTRAINT = 8231.7763
EAMBER = -687327.0879
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Build the list 14.68 (12.74% of List )
| Other 100.51 (87.26% of List )
| List time 115.19 ( 3.84% of Nonbo)
| Short_ene time 1467.59 (85.57% of Direc)
| Other 247.52 (14.43% of Direc)
| Direct Ewald time 1715.11 (59.40% of Ewald)
| Adjust Ewald time 21.37 ( 0.74% of Ewald)
| Fill Bspline coeffs 146.31 (14.24% of Recip)
| Fill charge grid 129.11 (12.57% of Recip)
| Scalar sum 94.96 ( 9.25% of Recip)
| Grad sum 148.43 (14.45% of Recip)
| FFT back comm time 242.74 (47.79% of FFT t)
| Other 265.13 (52.21% of FFT t)
| FFT time 507.87 (49.45% of Recip)
| Other 0.44 ( 0.04% of Recip)
| Recip Ewald time 1027.12 (35.57% of Ewald)
| Force Adjust 29.15 ( 1.01% of Ewald)
| Virial junk 91.62 ( 3.17% of Ewald)
| Other 3.08 ( 0.11% of Ewald)
| Ewald time 2887.60 (96.16% of Nonbo)
| Nonbond force 3002.87 (79.29% of Force)
| Bond/Angle/Dihedral 20.79 ( 0.55% of Force)
| FRC Collect time 490.45 (12.95% of Force)
| Other 273.23 ( 7.21% of Force)
| Force time 3787.34 (100.0% of Runmd)
| Runmd Time 3787.34 (96.94% of Total)
| Other 119.25 ( 3.05% of Total)
| Total time 3906.72 (100.0% of ALL )
| Highest rstack allocated: 1289791
| Highest istack allocated: 28235
| Job began at 13:19:02.437 on 10/27/2009
| Setup done at 13:19:04.501 on 10/27/2009
| Run done at 14:24:09.156 on 10/27/2009
| wallclock() was called 440128 times
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Received on Wed Oct 28 2009 - 15:30:02 PDT
