Hello,
trying to implement my force field into gromacs I have figured out that it is
of vital importance to use diferrent cut-offs among different kind of atoms.
I have 1-4 and 1-5 interactions with a set of epsilon and sigma parameters and
the non bonded interactions (more than 4 bonds appart) with a different set.
Every interaction among different type of atoms have different rvdw-switch and
rvdw cutoffs.
As a result I have to use a tabulated potential both for 1-4 and 1-5
interactions AND non-bonded interactions (1-6 and above). My question is how is
it possible someone to do that in gromacs. How gromacs would be able to discern
whether the interaction is 3 or 4 bonds appart OR more than 4 bonds?
In case I cannot use tabulated potential for the interactions I'm
interested in, could I keep the pair interactions as they are up to now
under the pairs section and use at least tabulated potential for the
non-bonded interactions?
In any case of the above what would be the meaning of rvdw-switch and rvdw
cutoffs in the mdp file?
The number of different interactions I have are 6. Is it possible while
tabulating the non-bonded interactions to have both energy and pressure
correction?
I have also seen that I can use reduced parameters (eplsilon and sigma) for all
the non-bonded interactions, yet (correct me if I'm wrong) I do not think that
this solves the problem of different cutoffs. That way only one interaction
would have the correct cutoff.
Unfortunately all my efforts up to now with one global cutoff don't bring the
anticipated results.
Thank you in advance,
Nikos
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