On Sun, Sep 15, 2024, Nikolay Kuzmich via AMBER wrote:
>I wonder if there is something similar to Schrödinger's Forcefield Builder
>in the Amber package for QM torsion parameters fitting. Is that paramfit
>utility? Extensive comments are appreciated.
I've not used the Schrodinger product you mention, but using QM to do a
bespoke fitting for torsion parameters is a common task, and Amber users
over the years have created a variety of tools for this.
The paramfit utility is described in Chap 16 of the Amber 2024 Reference
Manaul, and there is no point on expanding on that in an email.
Chap 17 describes mdgx, which is a much more elaborate tool for force field
development, with a larger associated learning curve. Look for the
FitTorsion options in that Chapter if you are mainly interested in fitting
torsions.
Another recent tool, (which I have never used myself) is described here:
https://chemrxiv.org/engage/chemrxiv/article-details/66df56e9cec5d6c1429f22e9
Note that this package is not a part of Amber, and has its own software license
agreement: be sure to see if that fits your needs.
Others on the list may wish to chime in here: I know the folks that
developed the packages listed above pretty well, but am far from an expert
here.
...hope this helps....dac
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Received on Sun Sep 15 2024 - 20:00:02 PDT
