> I would like to clarify what you mean by smearing. If my net charge is
> -0.001e, and I want to smear them onto the methyl hydrogens, am I correct
> in assuming you mean subtract -0.001/3 from the charges on the methyl
> hydrogens? Is there any way to determine if its better to smear onto the
> methyl hydrogens or the HO hydrogen?
Yes. I think either would be fine but would test; realistically though
the errors in charge fitting are likely larger than this... Given the
choice, since OH interactions are "polar", I would probably opt for the
methyl. --tec3
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 04 2016 - 14:00:02 PDT
