Hi, I am trying to figure out the best setting for cut offs and r_switch for my system based on shift functions.
coulombtype = Shift vdw-type = Shift rcoulomb-switch = 1 rvdw-switch = 1 ; Cut-offs rlist = 1.35 rcoulomb = 1.1 rvdw = 1.1 The above setting works well but just wanted to make sure setting rcoulomb-switch = 1 rvdw-switch = 1 is not technically wrong. The default rcoulomb is 0 and setting it to 1 does not affect my result. Is there specific reason for default value of rcoulomb-switch = 0 or I can leave 0.1 nm distance between rcoulomb-switch and cutoff of 1.1 as above? Thanks,
-- 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
