2015-05-20 17:52 GMT-06:00 Vitalie Botan <[email protected]>: > It seems really weird, but this tag is somehow ignored by the csg_inverse > script: > > <inverse> > > <!-- 260*0.0019872041 lammps units --> > > <kBT>0.516673</kBT> > > <!-- use lammps as simulation program --> > > <program>lammps</program> > > <!-- lammps specific options --> > > <lammps> > > <!-- lammps script to run !--> > > <script>in.lmp</script> > > <!-- topology to be used by csg_stat !--> > > <topol>nipam_cg.xml</topol> > > <!-- traj file created by lammps !--> > > <traj>traj.dump</traj> > > </lammps> > > <map>map.xml</map> > > <initial_configuration>maindir</initial_configuration> > > > So mapping file is included, but I still get this error: > > ERROR: > > # critical: 'csg_stat --nt 4 --options > /Volumes/Home/Work/Molstruct/data/decamer/3decamer/T260K/coarse-graining/settings.xml > --top nipam_cg.xml --trj traj.dump --begin 0 --first-frame 0' failed # > > > Apparently, csg_stat is called without --cg map.xml , which breaks the type > definitions and all the rest of the mapping. > Any ideas? You might have to add a dummy bonded interaction in your settings xml file to enable that feature.
Christoph > > --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.
