On Mon, Nov 19, 2018 at 8:51 AM Christoph Junghans <[email protected]> wrote: > > On Sun, Nov 18, 2018 at 8:31 PM Lee <[email protected]> wrote: > > > > For the dynamic simulations finished with lammps, should I set the > > exclusions? If excluding non-bonded interactions between atoms that are no > > further than 3 bonds away, does it need to excluding these atoms when > > statistical target rdf distributon? > > > Yes, for LAMMPS you will most likely need to create rdf exclusion manually. > > You can check, what exclusion VOTCA see by running: > $ csg_dump --top <your_topology_file> --excl > > For advanced topology handling see, section 3.3 of the manual, > http://doc.votca.org/manual.pdf Also Joshua might be able to say something about the new LAMMPS topology reader in csg and how exclusions are incorporated there.
Christoph > > Christoph > > -- > > 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 -- 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.
