On Thu, Mar 28, 2019 at 09:40 <christianna.gats...@gmail.com> wrote: > Hi, > > I have LAMMPS atomistic trajectory (.dump format). I have been trying to > use the csg_stat tool that generate the target distributions of the cg > stystem but I have not been able to decipher the way the topology.xml file > has > to be written. Would it be possible that you provide an example on how > this file should be written for a molecule like hexane? > There were a couple of xml examples posted on this mailing list you can look at and here is xml topology for water:
> https://github.com/votca/csg/blob/master/src/tools/references/spce/topol.xml In addition, I would like to ask if it would be possible to perform force > matching given a .dump LAMMPS trajectory. > Yes, if the dump trajectory has forces stored in it. Christoph > > > Best regards, > Christianna Gatsiou > > -- > 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 votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
