[gmx-users] position restrain energy

Nikhil Maroli scinikhil at gmail.com
Mon Apr 18 08:47:37 CEST 2016

Dear all,
i wanted to include position restrain to cyclic peptide nanotube c-alpha
atoms,i have generated posre_cpn.itp file and added
 define      = -DPOSRES

 in mdp file.
and added in  .top as

#ifdef POSRES_Protein
#include "posre_cpn.itp"

when i check with gmx energy i couldnt find an option for position restrain
energy ,is my restrain is working ?!
is it possible to know whether restrain is working or required increase
before completing the full 100ns MD?

Nikhil Maroli

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