[gmx-users] Topology for charmm

Justin Lemkul jalemkul at vt.edu
Tue Mar 21 13:20:06 CET 2017

On 3/21/17 4:54 AM, RAHUL SURESH wrote:
> how to generate charmm topology file for gromacs using charmm2gmx python
> script?
> I have generated the stream file using cgenff.parachem server.?
> I wish to have a comprehensive answer

Use the CGenFF conversion script here:


and read the header of the script.  The syntax is quite simple.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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