2016-07-13 23:03 GMT-06:00 Jakub Krajniak <[email protected]>: > 2016-07-14 3:52 GMT+02:00 Sikandar Mashayak <[email protected]>: >> >> Hi, >> >> I am testing a case in which I want to compute water-water RDF from the >> lammps trajectory. >> >> So, I need to provide xml topology, xml mapping, base *.dump, and >> trajectory dump files. However, it is not clear how to specify residue and >> atom name in the mapping file. >> >> (...) >> >> Is there a way to specify resname and atom name in topology xml file? > > > AFAIK it's not possible to set resname directly in the xml file. The > workaround is to use .gro/pdb or .tpr > file as a base topology. But the atom name could be renamed by <rename/> > tag. Jakub is right, there is no easy way to rename residue nor to rename the bead itself ("no" part in id string). Even though it wouldn't be hard to implement the latter and rename the beads, I think using <https://github.com/votca/csg/pull/176> might the better option. Have a go, if it works for you, I will merge it.
Christoph > > Best, > Jakub > > -- > 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 https://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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
