Re: [AMBER] List of GAF2 atom types?

From: David Case <>
Date: Sat, 23 Nov 2019 02:55:26 +0000

On Fri, Nov 22, 2019, Gustavo Seabra wrote:
>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
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