[gmx-users] CHARMM to GROMACS conversion and inclusion of bonded, non-standard residues and parameters

Justin Lemkul jalemkul at vt.edu
Wed Jul 2 17:37:17 CEST 2014

On 7/2/14, 10:55 AM, Nikolaos Michelarakis wrote:
> Dear Justin,
> Thank you very much for your reply. I have tried the converter but I think
> I don't have enough experience to get the CHARMM files working properly
> with the converter. If I sent you the files, would it be possible to do it
> for me or guide me through it?

If you post exactly what you're doing and exactly what the output/error is, I 
might be able to spot the problem.



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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