I think I met the same problem. When apply periodicity to the system, some atoms will translate to the other side of the box, and this gives wrong polarization values (especially in dynamic simulations). Anyone has idea how to prevent this and get correct polarization in dynamics? Thanks, Shuangxing Dai
On Mon, Jul 26, 2010 at 12:26 AM, Vitaly Chaban <vvcha...@gmail.com> wrote: > Hi, > > Is there an option in any gromacs utility to apply periodicity to the > output configuration or trajectory? I want to get all the coordinates > just within an elementary box, between 0 and LBOX in spite of any > details of the system. > > For example, "editconf -no(pbc)" does not do its work since after > processing negative coordinates are sometimes present as well as those > bigger than LBOX. > > Vitaly > > 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/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/mailing_lists/users.php >
-- 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/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/mailing_lists/users.php
