On Fri, Jul 30, 2021 at 10:24 AM Rishabh Guha <[email protected]> wrote: > > Hey Christoph, > > We had a quick question about csg_map. > > When we try to generate a cg data file from a lammps dump file using:- > > csg_map --top topology.xml --trj xyz.dump --cg "xyz.xml;xyz.xml" --out xyz.gro > > then what is the criteria on which these cg data files are generated? Is it a > center of mass average? Is it the position of a certain atom in each > molecule(like beta/alpha carbon) or some other criteria? Creating a mapping is art more than anything else. For polymers one usually uses the center of mass mappings and turns every repeat unit into a cg bead. But I have seens center of geometry or center of charge before as well.
Christoph > > Regards > -- > Rishabh Debraj Guha(PhD student) > > Graduate Research Assistant > Mechanical and Aerospace Engineering > North Carolina State University > Contact:- +1-347-205-2280 > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > 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 view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CAFKQktBY0VEkaP5M0uRZUj%2B9szS5%2BW5wo6JMwRuvzVBOwJtGoA%40mail.gmail.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e77WerQcpeJv4rnvzXmqcXi8uJLRUx-eG3pC6oH4fCgTw%40mail.gmail.com.
