Hi All
I was trying to set up a minimization (TI run) and I see that NMR bond angle Torsion energies are all 0.
Is there something wrong with my format?
Thanks
Debarati
This is my input file:
Minimization:-
&cntrl
imin = 1, ntmin = 2,
maxcyc=80000,
ntpr = 100, ntwe = 100, ntwx =100, ntwv=-1,
ntave=100,
iwrap = 1,
nsnb = 10,
ntb = 1,
ioutfm=1,
icfe = 1, ifsc = 1, clambda=0.43738, scalpha = 0.5, scbeta = 12.0,
timask1=':IPA', scmask1=':IPA',
timask2='', scmask2='',
nmropt=1,
/
&wt type='DUMPFREQ', istep1=1, /
&wt type='END', /
DISANG=output.disang
DUMPAVE=dist_0.43738.dat
LISTIN=POUT
LISTOUT=POUT
| Nonbonded Pairs Initial Allocation: 476900
| Running AMBER/MPI version on 24 MPI task
--------------------------------------------------------------------------------
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 = 0.8332E-11 at 2.782960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.47
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.89
|---------------------------------------------------
| TI region 1
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.3675E+05 1.3020E+01 1.0903E+02 CG 4107
BOND = 848.4796 ANGLE = 2244.8532 DIHED = 3441.8034
VDWAALS = 13187.2043 EEL = -168584.6849 HBOND = 0.0000
1-4 VDW = 1003.6064 1-4 EEL = 11112.8711 RESTRAINT = 0.0000
DV/DL = 16.3147
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
Softcore part of the system: 12 atoms, TEMP(K) = 0.00
SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = -13.4015
SC_BOND= 2.1641 SC_ANGLE= 3.7362 SC_DIHED = 0.4361
SC_14NB= 0.6468 SC_14EEL= -39.3219 SC_VDW = -0.0681
SC_EEL = 19.0054
SC_RES_DIST= 1.3596 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= 0.4854 SC_VDW_DER= -0.5845 SC_DERIV = -0.0992
------------------------------------------------------------------------------
| TI region 2
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.3675E+05 1.3020E+01 1.0903E+02 CG 4107
BOND = 848.4796 ANGLE = 2244.8532 DIHED = 3441.8034
VDWAALS = 13187.2043 EEL = -168584.6849 HBOND = 0.0000
1-4 VDW = 1003.6064 1-4 EEL = 11112.8711 RESTRAINT = 0.0000
DV/DL = 16.3147
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
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Received on Fri Oct 30 2020 - 13:00:02 PDT
