[gmx-users] bypassing pdb2gmx

Berk Hess gmx3 at hotmail.com
Thu Sep 10 08:42:17 CEST 2009

You don't need a gro file.
If you do, for instance, grompp -h
you will see that all Gromacs programs can read pdb as well as gro.


Date: Wed, 9 Sep 2009 17:29:15 -0700
From: kgp.amit at gmail.com
To: gmx-users at gromacs.org
Subject: [gmx-users] bypassing pdb2gmx

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.

Express yourself instantly with MSN Messenger! Download today it's FREE!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090910/8bb560db/attachment.html>

More information about the gromacs.org_gmx-users mailing list