|
|||||||||||||||||||||||||||||||||
AMBER Archive (2007)Subject: AMBER: total energy in sander and nmode
From: mbrut_at_laas.fr
Hello,
I try to do a minimization on a small molecule in explicit solvent. After
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 276.4991 ANGLE = 10.1375 DIHED = 32.7968
with the input :
&cntrl
But when I try to obtain a refinement by Newton-Raphson in NMODE, the
F = -0.403742E+04 GRDMAX = 0.217857E+02 GNORM = 0.466710E+01
with the input :
&data
It seems the difference comes from EEL and 1-4EEL....
Thanks,
-----------------------------------------------------------------------
| |||||||||||||||||||||||||||||||||
|