On Tue, Apr 14, 2009, Alan wrote:
> Info: Bond types are assigned for valence state 3 with penalty of 1
> The net charge of the molecule (1) does not equal to the total charge
> (0.00 ) based on Gasteiger atom type, exit
I don't think(?) that antechamber implements Gasteiger charges for
non-neutral molecules. If you really have a need for those, you may
have to examine the code, or get them from some other program.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 15 2009 - 01:16:02 PDT
