Hi Trevor !
Sorry for the confusion, time got away from us and we did not have time
to put things in the manual.
You will contacted asap by Ignacio Pickering and Jonathan Semelak, the
first two authors in the paper. They will give you access to the tools,
send you some examples, etc.
I would be curious as to what do you want to do with the method, even if
you cannot give too many details. As you know, the underlying ML method
is ANI, which has some limitations on what ligands can be actually
described.
Cheers
Adrian
On 5/1/25 7:42 AM, Trevor Kramer via AMBER wrote:
> [External Email]
>
> Hello,
>
> Congratulations on the new release. We are interested in trying out the method described in the paper Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics (https://pubs.acs.org/doi/full/10.1021/acs.jctc.4c01792). The paper states it is slated to be included in the next release of AmberTools but I can’t find a mention of it in the latest manual. Was this code included and if so can someone point me to instructions on how to invoke it?
>
> Thanks,
>
> Trevor Kramer
>
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--
Dr. Adrian E. Roitberg
Frank E. Harris Professor
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Fri May 02 2025 - 12:00:02 PDT
