Hi Juliette N. - In general -- yes, you are right. Your system probably has tiny point charges...
I would also compare electrostatics terms directly, but they are unlikely to differ. Or perhaps even better, look at the Coul.-recip. term. If it small as compared to LJ-(SR) than it is fine to switch to simpler electrostatics treatment. > 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 conclude that > electrostatic energy is insensitive to cutoff distance of rcoulomb as a > result of change from 1.1 (shift) to 1.35 (PME)?* > * > Is this a correct interpretation? > Dr. Vitaly V. Chaban MEMPHYS - Center for Biomembrane Physics Department of Physics, Chemistry and Pharmacy University of Southern Denmark Campusvej 55, 5230 Odense M, Denmark -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
