Hello all, I am trying to compare PME and shift electrostatics methods for my hydrocarbon system. In both cases rlist = 1.35 , but in case of PME rcoulomb = 1.35 while for shift ** rcoulomb = 1.1. I see no significant change (less than 1%) in total system potential, however I would like to know if I can also conclude that electrostatic energy is insensitive to rcoulomb as a result of change from 1.1 (shift) to 1.35 (PME). * *
** Is this a correct interpretation? Thank you for your help, * * *CASE 1:* *coulombtype = PME* vdw-type = Shift ; Cut-offs rlist = 1.35 *rcoulomb = 1.35 * rvdw = 1.1 rcoulomb-switch = 1 rvdw-switch = 1 * * *CASE 2:* *coulombtype = Shift * vdw-type = Shift ; Cut-offs rlist = 1.35 *rcoulomb = 1.1* rvdw = 1.1 rcoulomb-switch = 1 rvdw-switch = 1 -- Thanks, -- 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
