leila karami wrote:
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.
Reading the manual, wiki, and the many tutorials available will give you the
background you need. The obvious qu
On
Behalf Of leila karami
Sent: 21 October 2009 13:24
To: gmx-users@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
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=
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