[gmx-users] Visualizing a process

Shima Arasteh shima_arasteh2001 at yahoo.com
Thu Aug 9 20:21:07 CEST 2012

 You mean I can not see the NPT equilibration process!


----- Original Message -----
From: Justin Lemkul <jalemkul at vt.edu>
To: Shima Arasteh <shima_arasteh2001 at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Thursday, August 9, 2012 10:45 PM
Subject: Re: [gmx-users] Visualizing a process

On 8/9/12 2:12 PM, Shima Arasteh wrote:
> Hi,
> Is it possible to view the process of a NPT or NVT equilibration? Which command in gromacs can generate a .xtc output?

Only mdrun writes .xtc files of simulations.  As far as I know, one cannot watch the simulation in real time but .xtc files can be visualized in a variety of viewing programs after the simulation is complete.


-- ========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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