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

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
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