[gmx-users] v-rescale

[Tsjerk Wassenaar]

Hi Sara,

NPT also requires a routine for temperature coupling. What makes you wonder
about the suitability of v-rescale for that? If you check the mdp files
from tutorial stuff, you'll probably encounter the v-rescale method used in
the NpT simulations.

Cheers,

Tsjerk

On Sep 18, 2012 7:12 AM, "mohammad agha" <mra_bu at yahoo.com> wrote:

Dear Gromacs Users,

I have doubt about temperature bath coupling (v-rescale). I use this method
(v-rescale) for my system, and my system is NPT ensemble.
Has it problem? is v-rescale just used for NVT ensemble or it doesn't have
restriction?

Please help me.
Thank you in advance
Best Regards
Sara

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