[gmx-users] Creating POSRES option for MDP file

Agnivo Gosai agnivogromacs14 at gmail.com
Sat Feb 28 02:28:28 CET 2015

Dear Users

My system can be identified into 2 groups ( default ) namely DNA and
Protein. To use the pull code , I want to apply pulling force on DNA and
keep Protein fixed.

Now, I have two itp files for my protein ( two chains,A and B). So do I
need to include something like this :-
; Include Position restraint file
#ifdef POSRES_P
#include "posre_Protein_chain_A.itp"
; Include Position restraint file
#ifdef POSRES_P
#include "posre_Protein_chain_B.itp"

in both of the itp files for the two chains and then use -DPOSRES_P in the
mdp file for the pulling simulation ?

Or there is some other method ?

Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.

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