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. 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.
