[gmx-users] How to compare two pdb files
d_aghaie at yahoo.com
Sat Jun 16 15:06:57 CEST 2012
I looked at gmxcheck help. There is an option to have output in latex format
-m doc.tex Output, Opt. LaTeX file
so I used this command line:
gmxcheck -s1 nvt.tpr -s2 npt.tpr -m doc.tex
again I could see result on the screen but the expected doc.tex file did not come out?
From: Justin A. Lemkul <jalemkul at vt.edu>
To: delara aghaie <d_aghaie at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Saturday, 16 June 2012, 17:28
Subject: Re: [gmx-users] How to compare two pdb files
On 6/16/12 8:54 AM, delara aghaie wrote:
> Dear Justin
> I expected the gmxcheck program to print all the differences between nvt.tpr and
> It seems that this only writes the velocities of atoms in x,y and z direction.
> Am I right?
No. It prints all differences it finds. Thus, if it's only printing velocities, all other information in the .tpr files is the same, but the velocities are different.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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