[gmx-users] Terminal group patching

Justin Lemkul jalemkul at vt.edu
Thu Apr 20 20:08:29 CEST 2017

On 4/20/17 1:33 PM, Alex Mathew wrote:
> Dea gromacs users,
> Is it necessary we have to do terminal group patching before doing MD
> simulation?  Can anyone tell me why it is required or what will happen if
> we don't do it? any information or source of information is appreciated.

This is a rather vague question so there's not really a very good answer I can 
give except that all biomolecules have certain chemical functional groups at 
their termini and you should treat them in the most realistic way.



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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