[gmx-users] (no subject)

[radhika jaswal]

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"
#endif



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

[ system ]
; Name
DRG in water

[ molecules ]
; Compound        #mols
DRG                 1

SOL               397

Thanks Sir.
Radhika