[gmx-users] On the ussing of different equilibration protocols in NPT

Justin Lemkul jalemkul at vt.edu
Sun Sep 28 15:26:13 CEST 2014

On 9/28/14 7:41 AM, James Starlight wrote:
> Thank you very much for the suggestion!
> How do you think are there any drammatic differences between different
> preassure coupling (barostats) methods implemented not only in Gromacs but
> in other md packages like amber and namd? What barostat will be better for
> memrbane protein simulation ?

I suspect if there were any "dramatic" differences in results, someone would 
have published a systematic study concluding as much.

I have only ever used Gromacs for membrane systems, so I have only ever used the 
Parrinello-Rahman barostat.



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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