[gmx-users] H bond dynamics, remove thermostat?

Justin Lemkul jalemkul at vt.edu
Mon May 6 14:26:42 CEST 2019

On 5/3/19 10:20 AM, Neena Susan Eappen wrote:
> Hello gromacs users,
> I am interested in studying the H-bond dynamics of my protein. Do you recommend to turn off thermostat for production run?

Why is an NVE ensemble more appropriate for what you're doing than NVT 
or NPT?



Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129


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