On 1/29/16 8:53 PM, jagannath mondal wrote:
Hi
Previously, with gromacs 4.5.4, I had not experienced any problem with
freeze group in NPT ensemble . However, in gromacs 5.0, the same simulation
is crashing. Any suggestion regarding what is best setup for freeze group
calculation in NPT ensemble in gromacs 5.x
Freezing is a serious perturbation that can induce spurious forces with NPT.
This combination has never been recommended.
-Justin
--
==
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
==
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