[gmx-users] mdrun -x for REMD does not work
David van der Spoel
spoel at xray.bmc.uu.se
Fri Sep 25 15:41:46 CEST 2009
> I doing REMD simulations on a variety of peptides for 5 different
> Since the output trr files are very big before the compression I tried
> to give the mdrun function the -x option in order to write out
> compressed files.
> Unfortunately that does not work. There is no xtc file written out.
> Instead, there occur the five different traj.trr files.
> Is there a chance to directly write out compressed files ? What did I do
> wrong ?
nstxtcout = value
in your mdp file.
> Thanks for an answer,
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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