Re: [AMBER] non zero net charge on molecule from AM1-BCC charge parameter fit

From: Thomas Cheatham <>
Date: Wed, 4 May 2016 14:49:29 -0600 (MDT)

> 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

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Received on Wed May 04 2016 - 14:00:02 PDT
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