On Thursday, October 27, 2016 at 5:31:13 PM UTC+2, Christoph Junghans wrote: > > Jakub, please correct me if I am wrong, but I think the xml topology > will just setup the bond. > And remember you only need to tell VOTCA that there are bonds in the > topology if you want to analyze them or if you need the exclusions.
LAMMPS won't know about the information in the xml topology file. > To analyze them (using e.g. csg_stat) you will still need to do a 1:1 > mapping xml file listing all the bonds you want to average over. > Dear Christoph, Thank you for your reply. I do want the exclusions in order to get the correct distributions using csg_stat. I will reply to Jakub next with the additional information. Cheers, Gustavo > > Christoph > > > > > > My VOTCA version is 1.4_rc1. > > > > Cheers, > > Gustavo > > > > > > -- > > 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 > -- 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.
