2016-02-10 16:48 GMT-08:00 Alireza Moradzadeh <[email protected]>: > I mean getting rdf from an AAMD trajectory. > > > On Wednesday, February 10, 2016 at 6:48:04 PM UTC-6, Alireza Moradzadeh > wrote: >> >> Dear All, >> >> I think votca has a bug using csg_stat to get rdf of between beads within >> one moleculs Let me explain it in this way. >> >> I used votca to get rdf for my molecule which has three beads A B C >> I find out that there is a jump in rdf in the range of bond between these >> beads >> >> RDF(A,B) >> >> Did anybody have a similar problem? You have to provide some more information! E.g. some plots. Can you reproduce the bug by using the atomistic input from the hexane example? (see hexane/atomistic folder). Have you checked that the exclusion using csg_dump? Remember that without a mapping file csg_stat doesn't generate any exclusion, but is just reads the one from the tpr file. Opposite if you use a mapping file, bonds and angles in settings xml will automatically generate exclusions, but nothing else will be excluded - you can check that using csg_dump with a mapping file.
Christoph >> > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
