On 21 Jan 2011, at 14:47, Anirban Ghosh wrote:
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 "0.00".
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.
No. The problem is indeed your pro_cg.top. It should be a *CG
topology* (like what you've used for the CG simulations), not an
*atomistic FF*.
-martti-
--
Post-doctoral research fellow
Moleculaire Dynamica
University of Groningen
Nijenborgh 4, 9747AG Groningen, the Netherlands
tel. +(31) 50 363 4339 | fax. +(31) 50 363 4398
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