[gmx-users] On the ussing of different equilibration protocols in NPT
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
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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