[gmx-users] about CHARMM force field in GROMACS

jing liang jingliang2015 at gmail.com
Thu Sep 22 19:56:03 CEST 2016


in GROMACS web site there is a recommendation when using CHARMM27 set of

constraints = h-bonds
cutoff-scheme = Verlet
vdwtype = cutoff
vdw-modifier = force-switch
rlist = 1.2
rvdw = 1.2
rvdw-switch = 1.0
coulombtype = PME
rcoulomb = 1.2
DispCorr = no

Is there some issue with the simulations if one uses different values for
cutoff distances?


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