[gmx-users] freeze group in NPT ensemble in gromacs 5.x

[Justin Lemkul]

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

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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
http://mackerell.umaryland.edu/~jalemkul

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