On Fri, Nov 22, 2019, Gustavo Seabra wrote:
>
>
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>Could anyone here point me to a resource that lists the GAFF2 atom types?
The top of the gaff2.dat file (in AMBERHOME/dat/leap/parm) is the first
place to look. If that is not enough, you may have to run experiments:
take molecules you are interested in, run them through antechamber, and
see what atom types are assigned.
If you are willing to work harder, you can look at the ATOMTYPE_GFF2.DEF
file in AMBERHOME/dat/antechamber. That is the database that the
atomtype program works from.
I think(?) that Chris Schafmeister has translated this information into
SMILES/SMARTS like strings (which should be easier to read), but I'm not
sure of what the status of that effort is.
....hope this helps....dac
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Received on Fri Nov 22 2019 - 19:00:01 PST
