Hi Albert, 2017-09-28 6:24 GMT-06:00 Albert Solernou <[email protected]>: > Hi All, > I think that there is a bug in csg_dump, as it dumps wrong atom types and > some wrong numbers when working with some modified tpr files. Can you be a bit more explicit which numbers are wrong?
> > Not sure how much the bug affects my work, but feel I should report it > anyway. I attach clear instructions on how to get the bug, as well as two > input files and the wrong output of the csg_dump. I can send the whole set > of files but it is 145M. > > Could you please have a look at this? When csg_dump reads tpr files it uses Gromacs' libgmx, so the first step would be to run "gmx dump" on your tpr files and check if the same "wrong numbers" show up. Honestly VOTCA's wrapper around libgmx is very thin, see: <https://github.com/votca/csg/blob/master/src/libcsg/modules/io/gmxtopologyreader.cc#L93> Christoph > > Many thanks, > Albert > > -- > 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.
