Dear Users: I would like to use the charmm27 force field in gromacs version 4.6.7 and I would like to know if it is possible to get the proper treatment of vdw interactions.
Information for gromacs 5 is here: http://www.gromacs.org/Documentation/Terminology/Force_Fields/CHARMM However, Gromacs 4.6.7 does not contain the option for vdw-modifier = force-switch Invalid enum 'force-switch' for variable vdw-modifier, using 'Potential-shift-Verlet' Next time use one of: 'Potential-shift-Verlet' 'Potential-shift' 'None' 'Potential-switch' 'Exact-cutoff' Is a potential-shift the same as a force-switch and therefore the following options are correct for charmm27 in gromacs 4.6.7? ns_type = grid cutoff-scheme = verlet vdwtype = cut-off rlist = 1.2 rvdw = 1.2 rvdw-switch = 1.0 rcoulomb = 1.2 vdw-modifier = Potential-shift-Verlet coulombtype = PME I know this has been discussed before on the list, but I can't find anything that seems authoritative for gromacs versions prior to v5. Thank you for your assistance, Chris. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
