[gmx-users] CG to FG transformation error

Anirban Ghosh reach.anirban.ghosh at gmail.com
Fri Jan 21 14:47:47 CET 2011


I am trying to convert a coarse grained protein to a full atom model after
CGMD. I am using the modified gromacs_reverse code available from MARTINI
site. I am using the following command:

g_fg2cg -pfg topol_fg.top -pcg pro_cg.top -n 0 -c pro_cg.gro -o full.gro

But in the output full.gro all the atoms are having coordinate values as

My pro_cg.top file looks like:

#define _FF_GROMOS96
#define _FF_GROMOS42A2
;#define _FF_GROMACS
;#define _FF_GROMACS1

[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
  1                       1               yes             0.125   0.5

#include "ffG43a2nb.itp"
#include "ffG43a2bon.itp"

Is this correct? where I am going wrong? I think the problem is with
pro_cg.top file only.

Any suggestion is welcome.


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