[gmx-users] rdf analyser
spoel at xray.bmc.uu.se
Sat Sep 14 20:32:33 CEST 2002
> > It's a consistency check that is not in all programs.
> You probably have
> > one of the tpr or trr without solvent.
> Actually the same *.trr / *.tpr ran with g_orient over
> solvent molecules, so that group is present in both trr
> and tpr. Should be something else....
> Besides if running without the -s option the program
> claims for a *.tps file to obtain the structure factor.
> *.tps file is not a document format, but perhaps is an
> internal format or a typing mistake for tpr.
It's just a test in some of the programs whether the number of atoms is
the same in tpr and trr. You have to either change the program or create
a new tpr. Structure factor calculations does not work by the way. Just
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Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
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spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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