[gmx-users] energy minimization with position restraint

[leila karami]

how can I do energy minimization with position restraint. how I creat
cooresponding mdp file? what should considered except what is seen in below
mdp file.

define                =  -DPOSRES
constraints         =  none
integrator           =  steep
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
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