[gmx-users] Temperature Histogram
nino.samadashvili at aalto.fi
Wed Nov 14 13:10:13 CET 2012
I have been looking for some option to calculate the average temperature, locally in my system. I found g_traj which I can use with index file and calculate temperature for a particular group in my system but somehow it gives a wrong value (The average temperature (NVT simulation) is 240 K and g_traj outputs 120 K).
Is there any other option available in Gromacs?
Thank you for your attention.
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Justin Lemkul [jalemkul at vt.edu]
Sent: Wednesday, November 07, 2012 7:16 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Temperature Histogram
On 11/7/12 11:42 AM, Samadashvili Nino wrote:
> I would like to calculate temperature in my system along the axis. Could you please tell me if there is a way to make a temperature histogram with Gromacs?
Use g_energy to extract temperatures from the .edr file, then g_analyze -dist on
that .xvg file.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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