[gmx-users] (no subject)

radhika jaswal jaswalradhika at yahoo.co.in
Sat Jul 21 12:09:04 CEST 2012

Dear Sir,
Thanks sir.
I am using the ffG43a1 force field. Mine is an unusual unusual peptide and got the necessary files from prodrg server.
and also pasting the top file. Please tell where , m making the mistake.

The Force Fields to be included
#include "ffG43a1.itp"

; Include nmab2 topology
#include "nmab2.itp"

; Include water topology
#include "spc.itp"

; Include position restraint file
#ifdef POSRES
#include "posre.itp"

; Position Restraint for each water oxygen
[ position_restraints ]
; i funct        fcx          fcy        fcz
  1   1         1000         1000       1000

[ system ]
; Name
DRG in water

[ molecules ]
; Compound        #mols
DRG                 1

SOL               397

Thanks Sir.

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