[gmx-users] maestro cms file to gromacs

Smith, Micholas D. smithmd at ornl.gov
Mon Sep 28 14:15:43 CEST 2015

A quick and dirty way to do it is to load the cms file into vmd (or other reader) and save a copy as pdb, then use pdb2gmx. This may give you trouble, in which case you will need to hand write a topology file and then use one of the other tools on the pdb verison of your system to make a .gro file.


Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Chetan Puri <chetanpuris at gmail.com>
Sent: Sunday, September 27, 2015 4:12 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] maestro cms file to gromacs

Is there any way to use maestro cms file  for md simulations in gromacs.
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