[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

jlenz wrote:
> Hi,
> I doing REMD simulations on a variety of peptides for 5 different 
> temperatures.
> 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,
> Joern
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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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