[gmx-users] bypassing pdb2gmx

Manik Mayur manik.mayur at gmail.com
Thu Sep 10 05:49:13 CEST 2009

use editconf -f file.pdb -o file.gro

Manik Mayur
Graduate student
Microfluidics Lab
Dept. of Mechanical Engg.
IIT Kharagpur

2009/9/10 Amit Choubey <kgp.amit at gmail.com>

> hi everyone,
> I have a pdb file of my system and i want it to be fed into the GROMACS
> software. I have a new force field for the simulation and i have made the
> .top file manually which includes the new library FF files. I need to get a
> .gro file from the .pdb file that i have. So, is there a way out to do this
> without incorporating pdb2gmx because i dont use the standard FF and i dont
> really have all the other datafiles for the new FF except for necessary bond
> and nonbonded infos.
> Amit
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