PME has a reciprocal component of the energy that cannot be calculated for each individual atom. Hence it can't be assigned to an energy group (at least that is my understanding). I just use RF-0 to rerun the trajectory using a much larger cut off to try and account for the errors that way. At least RF gives the full electrostatic force out to the cut off.
Have fun, Tom The explanation really helps me understand LIE much more clearer. What's the issue if I have used PME coulombtype? I have actually used PME. Thanks, Peterson J -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
