[gmx-users] CUT-OFFs for GROMOS96 43a1...Reg

Kishore kris.vempali at gmail.com
Thu Mar 31 14:17:53 CEST 2011

Dear All,
I am running MD simulations of an Alcohol Dehydrogenase ( a tetramer) with
the bound NADPH in explicit solvent. I am employing GROMOS96 43a1 force
field for the simulations. I need a clarification on the CUT-OFFs applicable
for this force field. I have seen many people using *rvdw = 1.4*
and*rcoulomb = 1.0 ( short range vander-waals and elctrostatics
*in all the .mdp files. In the tutorial I am following (Justin Lemkul's -
protein ligand complex)) he used *rvdw = 1.0* and *rcoulomb = 1.0* in case
of energy minimisation and* rvdw = 1.4* and *rcoulomb = 0.9* in case of
NVT/NPT equilibration and production MD run. So, someone please clarify me
what the widely accepted values for these two would be. If at all I should
use* rvdw = 1.4*, then should -d flag in editconf be atleast 1.4 or can it
be less than that in the case of PBC conditions enabled.
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