[gmx-users] how to convert CHARMM36 system into virtual site system?

Justin Lemkul jalemkul at vt.edu
Mon Apr 25 23:14:34 CEST 2016

On 4/24/16 2:19 PM, Albert wrote:
> Hello:
> I've built a membrane system from CHARMM-GUI with CHARMM36 FF. I am just
> wondering how can we convert the lipids molecule to virtual site lipids?

Presumably you'll have to create a .vsd file, but I've never validated such an 
approach with C36.  The C27 files distributed with GROMACS have a framework that 
you can probably use but I don't know if it's got anything useful for lipids.



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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