[gmx-users] rdf analyser

[Nestor Sanchez Fornillo]

Mensaje citado por: David <spoel at xray.bmc.uu.se>:

> On Sat, 2002-09-14 at 17:52, Nestor Sanchez Fornillo 
wrote:
> > Hello
> > I am trying to use the g_rdf analyser with a 
supplied
> > run input *.tpr (-s option). The programs reports a
> > failure bacause the numbre of atoms of the 
trajectory
> > unmatches the ones of topology. This combination of
> > *.trr and *.tpr files work ok for other analysers. I
> > tried to run g_rdf with the correspondent *.gro in 
the
> > -s option and the same failure was reported. I will
> > appreciate any suggestion about this promblem. My
> > version installed of gromacs is 3.0.5 (yes I 
know... I
> > must update it).
> 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. 

thanks

nestor




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