[gmx-users] rdf analyser

[David]

> > 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
RDFs.

 
> thanks
> 
> nestor
> 
> 
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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