[gmx-users] a) rlist vs rvdw/rcoulomb size confusion, and b) reduced units

Frankie Montenegro frankie.montenegro at gmail.com
Tue Jul 17 10:53:40 CEST 2007

> I think that what you want is inconsistent.
> If you want dispersion correction this means that in principle you do not
> want
> cut-off's.

Berk, you are right: I don't want any cutoffs, I am trying to avoid
them. But I thought
the way Gromacs works is, if you don't choose one, you get assigned
the default one,
which is rvdw=1, rcoulomb=1 etc Correct?
That's why I figured I'll pick a large enough number. Otherwise that
part of manual I quoted is very confusing, bordering on incorrect: why
would I want to specify cutoff if
the point of the table is to avoid one? (Well, I suppose there could
be other reasons to
have the table for NB interactions, although I can't think of any.)


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