Hi Vitaly, When you say interaction site you mean number of atoms in the box? How one can obtain the interaction sites?
Thanks On 22 February 2013 05:04, Dr. Vitaly Chaban <vvcha...@gmail.com> wrote: > >why for a binary > > (solute+solvent) the size should be larger than 2 Rc? I thought minimum > > image convention works for all atoms (solute ans solvent) and this makes > > sure forces are not double-counted. What if the solute is a polymer, I > mean > > how can one calculate diameter of a long chain? > > > If the box size is NOT larger than 2Rc than Rc is larger than a half > of the box. If it is larger than a half of the box than minimum image > convention cannot work. > > This is not a good idea to use so small box. You will end up with > methodological problems of some kind eventually. > > > Dr. Vitaly Chaban > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
