2016-02-09 2:57 GMT-07:00 Javier Ramos <[email protected] <javascript:;>>: > Dear collegues, > > I am trying to simulate a polymer (A-B)20. I would like to remove the > A-B-A-B-A and A-B-A-B-A-B-A (1-5 and 1-7, AA intramolecular interaction) > from the RDF gr(AA) distribution. So far, I have tried the csg_map program > in VOTCA using a topol.tpr (without [ exclusions ] and a topol_excl.tpr ( > with explicit [ exclusions ]). But the result is the same. The g_rdf program > of gromacs gives the expected result. Is it possible to exclude these 1,5 > and 1,7 interactions with csg_stat? csg_map doesn't use exclusions, because it is just a mapper.
You can use $csg_dump --top topol.tpr --excl to check which exclusion VOTCA reads from the tpr file and hence uses in csg_stat. Cheers, Christoph > > Thanks in advance, > Javi > > -- > 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] <javascript:;>. > To post to this group, send email to [email protected] <javascript:;> . > 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 -- 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.
