2014-09-21 19:05 GMT-06:00 MSW <[email protected]>: > Hi, > > I'm trying to add multiple type support to csg_inverse to map two molecules > in the ibi-bonded. However, I am facing difficulty in this part. Maps for two molecules are currently not support in csg_inverse (but supported in csg_map, csg_stat, etc.)
You could either do separate IBI iterations for each molecule type keep the other molecule fixed or implement it, which isn't too hard. Simply allow that cg.inverse.map can contain something like "file1;file2" and change two uses of cg.inverse.map in calc_rdf_generic.sh and functions_common.sh accordingly. Christoph > > Any help is appreciated. > > Thanks in advance! > > Mohammad > > > -- > 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.
