Hello,
I try to do a minimization on a small molecule in explicit solvent. After
a first minimization with SANDER, I find :
NSTEP ENERGY RMS GMAX NAME NUMBER
500000 -3.4847E+03 3.3080E-03 4.2776E-02 O 311
BOND = 276.4991 ANGLE = 10.1375 DIHED = 32.7968
VDWAALS = 803.1828 EEL = -4420.2975 HBOND = 0.0000
1-4 VDW = 15.3511 1-4 EEL = -202.3743 RESTRAINT = 0.0000
with the input :
&cntrl
imin = 1,
maxcyc = 500000,
ncyc = 500000,
ntb = 1,
cut = 8
/
But when I try to obtain a refinement by Newton-Raphson in NMODE, the
total energy changes :
F = -0.403742E+04 GRDMAX = 0.217857E+02 GNORM = 0.466710E+01
E-NONB E-ELE E-HBOND E-BOND
0.80101E+03 -0.51059E+04 0.00000E+00 0.27650E+03
E-ANGLE E-DIHED E-NB14 E-EEL14
0.10138E+02 0.32797E+02 0.15351E+02 -0.67302E+02
E-POL E-3BOD
0.00000E+00 0.00000E+00
with the input :
&data
ntrun = 4,
maxcyc = 500,
drms = 0.001,
scee = 1.2,
cut = 8
/
It seems the difference comes from EEL and 1-4EEL....
Do you know what can explain this difference ?
Thanks,
Marie
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Received on Wed Sep 26 2007 - 06:07:16 PDT
