Dear All, I have read the 'implementation of charmm in gromacs' by bjelkmar, JCTC. There they have used following cut-offs coulombtype=PME rcoulomb=1.2 vdwtype=switch rvdw=1.2 rvdw-switch=1.0
If I use the same numbers with rlist=1.2 it is showing warning saying rlist should be at lear 0.1 - 0.3 nm larger to get proper conservation of energy. Now, changing the rlist enforces to change the rcoulomb. Can anyone please suggest the best possible combination of these numbers? Thanks, Tarak -- 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
