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. The topol.xml is *<topology base="spce.dump"> <molecules> <clear/> <define name="SOL" first="1" nbeads="3" nmols="2139"/> </molecules></topology>* The csg_dump prints the following. ..... molecule: 2139 SOL beads: 3 6414 Name 1:dum:no Type 2 Mass 0 Resnr 0 Resname dum 6415 Name 1:dum:no Type 1 Mass 0 Resnr 0 Resname dum 6416 Name 1:dum:no Type 1 Mass 0 Resnr 0 Resname dum .... Is there a way to specify resname and atom name in topology xml file? Thanks, Sikandar -- 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.
