[gmx-users] Engery not converge on GROMACS~
F JH
juhow1011 at hotmail.com
Mon Feb 16 05:03:00 CET 2004
Dear GMX users:
I use double precision GMX to minimize enegry,but I find it alway show that
"conjugate gradient not converged in XXX steps"
How should I improve my job?or I should use sd(steepest descent) instead of
cg(conjugate gradients)
Why does GROMACS stop the energy minimization even if it knows the energy
is still high?
Here is my mdp file
title = 0108
cpp = /lib/cpp
include = -I../top
define =
integrator = cg
dt = 0.002
nsteps = 50000
emstep = 0.0001
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