[gmx-users] CHARMM36 ff with NBFIX in grimaces

gozde ergin gozdeeergin at gmail.com
Tue Apr 12 11:35:31 CEST 2016

Dear all,

I try to simulate the salt solution by using charmm36 ff in gromacs.
I downloaded charmm36.ff from MacKerell web page. 

forcefield.to file ;

; This force field generated by charmm2gmx.py from
; multiple charmm parameter files 
; and multiple charmm topology files
#define _FF_CHARMM

; This gromacs version created from:
; CHARMM parameters: multiple files
; CHARMM topology: multiple files
[ defaults ]
; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ
1	2	yes	1.0	1.0

#include "ffnonbonded.itp"
#include "ffbonded.itp"
#include "gb.itp"
#include "cmap.itp"
#include “nbfix.itp"

So the last line is nbfix.itp so I assume this force filed comes with non-bonded fix parameter. 
But if I want to simulate without NBFIX parameter should I remove this line?


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