[gmx-users] energy minimization with position restraint

Kukol, Andreas a.kukol at herts.ac.uk
Wed Oct 21 14:30:40 CEST 2009

Apart from specifying -DPOSRES in your mdp file, you need to make sure that posre.itp will be included into your topology. There is usually a statement like 'ifdef POSRES ..."



From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of leila karami
Sent: 21 October 2009 13:24
To: gmx-users at gromacs.org
Subject: [gmx-users] energy minimization with position restraint

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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