2012/10/17 Valentina <valentina_erast...@yahoo.co.uk>: > I have installed the --dev version and running the settings.xml (attached > above). I get the following error: > > > csg_get_interaction_property: bondtype 'bonded' needs a mapping file > (cg.inverse.map in xml) to determine the actual bond type (when calling from > csg_call better use --ia-type bond, angle or dihedral) You will have to specify the mapping file in cg.inverse.map.
The mapping file is just a 1:1 map with bond and angle definitions, see http://code.google.com/p/votca/source/browse/hexane/ibi_bonded/hexane_cg.xml?repo=csg-tutorials as an example. The manual describes that somewhere in the section of csg_boltzmann. After writing the mapping file I would run csg_stat once by hand with the mapping file specified behind the --cg option. Christoph > > But it is nit clear in the manual what format is it in: > > map Special mapping file for rdf calculations needed for bonded interactions > > As I understand it is called within functions_common.sh > and in manual it says cg.inverse.map (optional) > > I never had to use it before, could you advise me on it, please. > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To view this discussion on the web visit > https://groups.google.com/d/msg/votca/-/tLVB8dNYKEQJ. > > To post to this group, send email to votca@googlegroups.com. > To unsubscribe from this group, send email to > votca+unsubscr...@googlegroups.com. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to votca@googlegroups.com. To unsubscribe from this group, send email to votca+unsubscr...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
