On Mon, Apr 18, 2011, Naveen Samala wrote:
>
> 1. Is antechamber independent of gaussian package or is it dependant on
> gaussian in calculating charges?
Antechamber has several ways of estimating atomic partial charges. If you
want to use the RESP procedure, Gaussian is required. Other tools for this
purpose exist (such as R.E.D.,
http://q4md-forcefieldtools.org/RED/) that
interface with a wider variety of quantum chemistry programs.
> 2. What is use of antechamber option "-gk gaussian keyword"?
This allows you to modify the route section of the Gaussian input file that is
created. You could equally well do that with a text editor.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Apr 19 2011 - 04:30:03 PDT
