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Re: gamma in langevin thermostat ver 3.3.1
From: |
Alexander Afanasyev |
Subject: |
Re: gamma in langevin thermostat ver 3.3.1 |
Date: |
Thu, 14 Nov 2019 11:40:51 -0500 |
Thanks you for the answer.
Does anyone know what gamma is in Espresso 3.3.1?
> On Nov 11, 2019, at 4:32 AM, Rudolf Weeber <address@hidden> wrote:
>
> Hi Alex,
> On Sun, Nov 10, 2019 at 03:42:56PM -0500, Alexander Afanasyev wrote:
>> I am using a langevin thermostat in ver 3.3.1. I am confused what gamma is
>> (a friction coefficient or collision frequency)?
>> I remember someone answered this question two years ago, but it is still
>> unclear if it was fixed in ver 3.3.1.
> First of all, support for the TCL version has been terminated. It is strongly
> recommended to use Espresso 4.1 for all current work.
> In current versions of Espresso, gamma is the friction coefficient in the
> Langevin eqn:
> m x.. -gamma x. +F_random +F =0
>
> However, this was different at some point. IIRc, gamma included some mass
> dependence. I do not know when this changed.
>
> Regards, Rudolf
>