Jérôme Baffreau wrote:
Hello everyone,
this is my very first post on GROMACS mailing list, so please apologize
if my question seems very simple.
Here is my problem... I ran a calculation using GROMACS 4.0.3 and this
command line:
mpirun -np 32 mdrun -s prot_md.tpr -c prot_md.gro -g md.log -e md.edr -o
prot_md.trr -deffnm md -nov
I think everything went well, but the prot_md.gro (final structure) file
has NOT been generated so I'm wondering if there's a way to generate it
from tpr, trr ou xct output files?
Yes, use trjconv.
Did your run finish normally otherwise? Check your md.log, it should
have performance statistics at the bottom of the file. You should also
consider upgrading to 4.0.5, in particular if the problem does not go
away...
Thanks a lot,
Jerome B.
**********************************************
Jerome Baffreau, PhD
Stagiaire postdoctoral - Postdoctoral fellow
Departement de Biochimie - Biochemistry Department
Universite de Montreal
Montreal, QC
Canada
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[email protected] [email protected] http://folding.bmc.uu.se
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