t.peter.muel...@gmx.net wrote:
Dear Shay, dear Justin, dear Gromacians
My problem is solved. I used following command
$ g_mindist -f system_onlyCa.xtc -s system_onlyCa.pdb -n system_onlyCa.ndx -o
atm-pair.out
The PDB file "system_onlyCa.pdb" had a header which seems to have confused
the counting of the "g_mindist" command. After deleting the the PDB header/
comments, I get the correct results.
Was this .pdb file a product of a Gromacs utility? If so, it will be of
interest in case there needs to be a fix. If not, it would still also be nice
to know what lines were confusing g_mindist so others who search for this
problem might find the solution :)
-Justin
Thanks for your feedback Peter
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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