[gmx-users] Temperature in Non-equilibrium MD simulation.
Ho, Tuan A.
tuanho at ou.edu
Thu Apr 2 04:06:53 CEST 2015
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.
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.
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