leila karami wrote:
dear Mark
thanks for your attention. is this mdp file true for energy minimization
(100 steps by steepest descent and 100 steps by/ conjugate gradient/)?
define = -DFLEX_SPC
constraints = none
*integrator = steep
nsteps = 100
integrator = cg
nsteps = 100*
emtol = 2000
emstep = 0.01
nstcomm = 1
ns_type = grid
rlist = 1
rcoulomb = 1.0
rvdw = 1.0
Tcoupl = no
Pcoupl = no
gen_vel = no
No - you should have tried it to see what you got. grompp probably gives
an error because you cannot define integrator twice. You need to have
two mdp files and do a pair of (grompp - mdrun) operations.
Mark
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