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
Dear David,
Of course we are happy to have an updated forcefield - I’m sure others will
use it.
Out of curiosity, does this include the polarizable electrostatics or does
it just use whatever partial charges are assigned already?
Thanks and best regards,
-Geoff
---
Prof. Geoffrey Hutchison
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
