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Re: [ESPResSo-users] Question of NVT ensemble

From: Xikai Jiang
Subject: Re: [ESPResSo-users] Question of NVT ensemble
Date: Fri, 31 Oct 2014 15:11:10 -0400

Hi Joe:

Espresso implements temperature coupling using Langevin or DPD or GHMC methods, not velocity rescaling method. You can refer to Espresso manual for explanations.

For velocity rescaling method, the method rescale the total velocity of each atom in x, y and z directions. So I think the drift velocity is also rescaled.


> From: address@hidden
> Date: Thu, 30 Oct 2014 13:00:54 -0400
> To: address@hidden
> Subject: [ESPResSo-users] Question of NVT ensemble
> Hi Guys,
> If I would like to simulate a charged chain move under the external electric field and using NVT ensemble, will it cause a reduction of the translational velocity? From the text book I know that the way NVT works is keep rescaling the velocities to keep the temperature constant. But in this scenario, will the drift velocity also be rescaled?
> How to avoid this problem?
> Thanks,
> Joe

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