[gmx-users] CG to FG transformation error
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:
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 1 yes 0.125 0.5
Is this correct? where I am going wrong? I think the problem is with
pro_cg.top file only.
Any suggestion is welcome.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users