[gmx-users] How to compare two pdb files

Justin A. Lemkul jalemkul at vt.edu
Sat Jun 16 15:11:07 CEST 2012

On 6/16/12 9:06 AM, delara aghaie wrote:
> 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?

When supplying both -s1 and -s2 (or other combinations like -f and -f2), you're 
telling gmxcheck to compare files.  If you want a .tex file printed out, you 
need to analyze only one .tpr file.



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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