[gmx-users] mdp options for charmm27 force field in gromacs version 4.6.7
chris.neale at alum.utoronto.ca
Mon May 18 20:36:13 CEST 2015
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:
However, Gromacs 4.6.7 does not contain the option for vdw-modifier = force-switch
Invalid enum 'force-switch' for variable vdw-modifier, using
Next time use one of: 'Potential-shift-Verlet' 'Potential-shift' 'None'
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,
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