RE: [AMBER] transforming Antechamber GAFF parameters into another force field

From: Bill Ross <>
Date: Fri, 26 Mar 2010 16:41:12 -0700 (PDT)

> there is a well-known method for transforming parameters
> between force fields, I would love to hear about it

My guess is that this is more like a black art. Where the equations
for a ff term are the same in each ff, direct adoption should be
possible, although some sort of scaling might be appropriate. Other
terms could be more problematic, e.g. Amber torsions depend on
scaling of 1-4 nonbonded terms, which may not be a feature of another
ff, so what to do. An easier case would be vdw: translation can
be calc'd between the different terms by correlating the 6-12 terms.

In any case, ideally representative calcs should be performed in
each ff to establish correctness (match between ff's and between
ff's and reality).

We have no idea of the ff you want to translate to, so no one
can comment on what's involved in your case.


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Received on Fri Mar 26 2010 - 17:00:02 PDT
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