AMBER Archive (2009)

Subject: Re: [AMBER] antechamber and wrong net charge with gasteiger method

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Tue Apr 14 2009 - 13:42:14 CDT

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_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber