Dear Mark, Could you elaborate on your answer? In my group cutoff scheme, I used
ns_type = grid ; search neighboring grid cels nstlist = 5 ; 10 fs rlist = 1.3 ; short-range neighborlist cutoff (in nm) rcoulomb = 1.3 ; short-range electrostatic cutoff (in nm) rvdw = 1.0 ; short-range van der Waals cutoff (in nm) vdwtype = Shift rvdw_switch = 0.9 What is the advantage of turning on coulomb-modifier and vdw-modifier in terms of physical or chemical accuracy of simulations? Thanks. Bin Those modifiers shift only the potential, as manual 7.3 points out. So the forces and sampling are unaffected, so it does not surprise me that APL is unaffected by the use of such a shift. If your group cutoff scheme was unbuffered (rlist <= max(rcoulcomb,rvdw) and nstlist > 1), then if the observed difference is significant, then that could be the reason. -- 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
