Dear Justin
Ok,
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?
Regards
D.M
________________________________
From: Justin A. Lemkul <jalem...@vt.edu>
To: delara aghaie <d_agh...@yahoo.com>; Discussion list for GROMACS users
<gmx-users@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
> npt.tpr.
> 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
-- ========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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