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 cut-offs) *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. -- KRISHNA KISHORE@IIT-MADRAS
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