On 2024-01-15 21:21, Geoffrey Hutchison wrote:
Dear David,
Of course we are happy to have an updated forcefield - I’m sure others
will use it.
Ok, I will try and start with the GAFF stuff.
Out of curiosity, does this include the polarizable electrostatics or
does it just use whatever partial charges are assigned already?
The part of the code that I refer to would onlybe for atomtyping. The
force field code is not implemented in OpenBabel, but it would be
relatively easy to to implement charge generation.
Thanks and best regards,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
web: https://hutchisonlab.org/
On Jan 15, 2024 at 2:41:00 PM, David van der Spoel
<david.vandersp...@icm.uu.se> wrote:
Dear devs,
my group have worked on implementing a better representation of the GAFF
atomtypes, as well as our own set of atomtypes for the upcoming
Alexandria force field. We updated the gaff.prm file and added a new
.prm file and forcefieldalexandria.cpp/h files. The code is available
from https://github.com/dspoel/openbabel
Is there any interest to include any of this into the main openbabel
repository? I would then port my changes to the latest openbabel and
submit a pull-request.
Cheers,
--
David van der Spoel, Ph.D.,
Professor of Computational Molecular Biophysics
Uppsala University.
http://virtualchemistry.org
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Uppsala University.
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