2014-09-22 9:20 GMT-06:00 Christoph Junghans <[email protected]>: > 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. I thought about this issue again and implemented the feature quickly into VOTCA: <https://code.google.com/p/votca/source/detail?r=4a80a0744c198178d65ce2d572619c39146648fd&repo=csg> You can now list multiple files in cg.inverse.map in your settings.xml.
Christoph > > 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 -- 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.
