Hi, 2015-05-19 3:05 GMT-06:00 Vitalie Botan <[email protected]>: > Hi Christoph, > > for running IBI with Lammps (or any other supported sim. program) there is a > special tag <topol> in the settings.xml for csg_inverse. As I got from the > description, this tag passes the topology file to the csg_stat script. > However, csg_stat accepts also mapping and bonding information via --cg > option. Is there any tag to include mapping/bonding option for csg_stat in > the settings.xml of csg_inverse? Or how otherwise excluded interactions will > be taken into account? Yes, the tag is called cg.inverse.map! See the hexane/ibi_bonded example, where hexane_cg.xml is a simple 1:1 map to add extra bonded interaction and hence exclusions.
Christoph > > Best, > --Vitalie > > -- > 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 http://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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
