charges for new compound

From: Marcela Madrid <mmadrid_at_psc.edu>
Date: Tue 08 Aug 2000 11:03:54 -0400

Hi

I am trying to add a new compound that is not in the amber database.
I am using xleap, what is the proper way to estimate the charges and atom
type?
Is it OK to use another program such as MOE to do this? MOE uses
Kollman's 89 force field parameters.

Thanks, Marcela
Received on Tue Aug 08 2000 - 08:03:54 PDT