I want to assign partial charges to ligands. We are currently doing it not in DS but with Amsol package (AM1-CM2 calculations). Is there any component (that can be integrated in a protocol) available that performs QM calculations at such low level of theory to generate charges ?
I saw some mention of it in a DS webinar (http://accelrys.com/events/webinars/discovery-studio-21/abstracts.html), but do not see any implemented component in my Discovery Studio Dev. Client installation.
Thanks.