2017-06-29 8:57 GMT-06:00 M. Chakraborty <[email protected]>: > I did not find clear instructions for using the --hybrid option. I tried two > things. I modified the attached xml mapping such that it contained only the > description of bead A under the topology and the map sections (I omitted the > bond section). Ran the csg_map command with the modified xml map file and > --hybrid option. I get a attached cg_conf.gro file (my FA conf.gro had 1000 > methanol molecules). Then I tried using the original xml map file with the > --hybrid option, the configuration file I get is similar to the attached > cg_conf.gro file except it has both A1 and B1 beads and a total of 8000 > particles. What I want is a configuration file where each methanol molecules > has bead A1, O and H . Sorry, the hybrid option puts coarse-grained beads and original atoms in the same output trajectory. That isn't very clear from the help output. However, you want to only map one kind of bead, but not the others, right? I think you could do that by creating a mapping file, which has a mapping for A1, but does a 1:1 mapping for O and H.
Christoph > > Thank you. > > Regards, > M. Chakraborty > > -- > 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.
