Here is a relevant previous discussion http://lists.gromacs.org/pipermail/gmx-users/2013-May/081425.html
Best wishes James On 25 Aug 2013, at 00:28, James Krieger <jkrie...@mrc-lmb.cam.ac.uk> wrote: > CHARMM is generally used with vdw switching between 1.0 and 1.2 nm - I > presume it must be more accurate that way. There are a number of discussions > on this already. Justin recommended using rlistlong 1.4 as well I think. You > might want to use a short range cutoff (rcoulomb) of 1.2 for PME as well. > That is what was done in the Bjelkmar et al paper where CHARMM27 was > implemented in GROMACS (http://pubs.acs.org/doi/full/10.1021/ct900549r). > > Best wishes > James > > On 24 Aug 2013, at 23:08, Gianluca Interlandi <gianl...@u.washington.edu> > wrote: > >> Hi! >> >> I am running explicit solvent simulations with the CHARMM force field >> implemented in gromacs 4.6.3. For VDW I have been using: >> >> rlist = 1.0 >> vdw-type = Cut-off >> rvdw = 1.0 >> >> in conjunction with PME and rcoulomb=1 for electrostatics. >> >> I wonder whether it would be more accurate to use instead a switching >> function for VDW between 0.8 and 1.0 and a larger rlist: >> >> rlist = 1.2 >> vdw-type = Switch >> rvdw_switch = 0.8 >> rvdw = 1.0 >> >> My question is: does switching between 0.8 and 1.0 generate less artifacts >> than abrupt truncation at 1.0 nm for VDW? >> >> Thanks! >> >> Gianluca >> >> ----------------------------------------------------- >> Gianluca Interlandi, PhD gianl...@u.washington.edu >> http://artemide.bioeng.washington.edu/ >> >> Research Scientist at the Department of Bioengineering >> at the University of Washington, Seattle WA U.S.A. >> ----------------------------------------------------- >> -- >> 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 > -- > 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 -- 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
