On Fri, Sep 27, 2024, Michal Husak via AMBER wrote:
>
>I am just testing the use of gaff and gaff2 force field in another
>calculation engine (GULP) ...
>I would like to be 100% sure we had transformed all the energetic terms OK ...
>I do not heave access to the AMBER calculation engine (leap ?) ...
It's not hard to install AmberTools, which is all you need. There is a
pre-built conda package, or you can compile from source. See
https://ambermd.org/GetAmber.php for information on these options.
>I know the PDB small molecules database exist, but this molecules are
>QM optimized - I want to make a head to head comparison
>with gaff2 results ...
Note that, by default, the bcc or abcg2 charge options will do a geometry
minimization with AM1. This may not be what you want for head-to-head
comparisons with other codes. See the notes at the end of section 15.2 of
the Amber 2024 Reference manual (
https://ambermd.org/doc12/Amber24.pdf) for
hints on this and other aspects.
....dac
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Received on Sun Sep 29 2024 - 21:00:02 PDT
