[gmx-users] Temperature in Non-equilibrium MD simulation.

[Ho, Tuan A.]

Dear Vasiliy,
Thank you very much for your response.
My speed of flow is around 50m/s. Do you have any reference support for your sugesstion that we can ignore the effect of the streaming velocity if it is much smaller than the speed of sound? 
I appreciate your help.

Tuan.



________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Vasiliy Znamenskiy [znamenski at gmail.com]
Sent: 01 April 2015 08:47
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Temperature in Non-equilibrium MD simulation.

Does the speed of your flows have comparable scale as the  speed of sound?
If very less, don't worry about temperature.

On Wed, Apr 1, 2015 at 6:10 AM, Ho, Tuan A. <tuanho at ou.edu> wrote:

> Dear all,
>
> As far as I understand GROMACS did NOT exclude the streaming velocity
> (Poisseuille flow) from the temperature calculation and I think it is not
> correct. I was wondering if someone has modified Gromacs code to obtain a
> good thermostat. Please let me know. Thank you very much.
>
> Tuan.
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