2017-03-15 1:45 GMT-06:00 <mbu2015...@gmail.com>: > Dear votca users. > > I am a new votca user.I am trying to make a two site model for methanol. The > CH3 group is replaced by one bead and OH by another. I have one bonded > interaction and three non-bonded interactions. I am trying to coarse grain > using force matching. I have created a methane.xml and a fmatch.xml file > (attached). After performing an all atom simulation I run the command for > force matching as - > csg_stat --top topol.tpr --trj traj.trr --options fmatch.xml > > But i get the following error - Topology does not have beads of type "CH3" > This was specified in type1 of > interaction "A-B" "CH3" is a coarse-grained name, but you didn't specify a mapping file, try adding "--cg methanol.xml" in the command above.
> > Can someone please tell me what is wrong with my input files ? In addition, the <bond> block needs to be inside a <cg_bonded> block, see: <https://github.com/votca/csg-tutorials/blob/master/hexane/atomistic/hexane.xml#L25> > > Also, the manual says min and max for fmatch can be set using csg_dump. Can > someone please tell me who this can be done without any initial guess in the > .xml file ? You mixing something up here, the min and max are set inside the options file (in your case fmatch.xml). 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 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.
