[gmx-users] Xe atom

Justin Lemkul jalemkul at vt.edu
Mon Jul 8 18:45:39 CEST 2013

On 7/8/13 9:21 AM, divyasunil wrote:
> Hello,
> Please help me to add Xe atom to GROMOS96 53a6 force field. I need to carry
> out a protein-Xe simulation . I tried myself but failed.

Parameterization is an expert topic and requires considerable time and effort. 
If there are existing parameters that you want to use and simply need to 
implement them in Gromacs, that task is much easier, but without knowing what 
you attempted, there's little anyone can suggest to help.



Justin A. Lemkul, Ph.D.
Postdoctoral Associate

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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