Sorry I meant he default rcoulomb-switch is 0. I am using OPLSAA. Just confused 0.1 nm switch distance to rc=1.1 doesnt give artifact. I think i am confusing this with the buffer zone needed between rc and rlist!
On 18 February 2012 10:21, Mark Abraham <[email protected]> wrote: > On 19/02/2012 2:01 AM, Juliette N. wrote: > >> 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? >> > > Your force field should be dictating your settings. If you do something > else, then the burden of proof that it makes a reasonable model is on you. > :-) The position of the switch changes the shape of the function. What that > does to the model is anyone's guess. > > Mark > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> > -- Thanks, J. N.
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