AMBER Archive (2006)

Subject: Re: AMBER: charge models in antechamber

From: Sean Rathlef (sean_at_syncitium.net)
Date: Wed Oct 18 2006 - 18:48:00 CDT

Hi Eric -- Is this the same Eric Hu who formerly wrote some archice messages
on mm-pbsa with uhbd? If so, I'd like to talk about some of the methods
therein, (i.e., how you got them working in uhbd).

Sean

----- Original Message -----
From: "Eric Hu" <list.eric_at_gmail.com>
To: <amber_at_scripps.edu>
Sent: Wednesday, October 18, 2006 3:51 PM
Subject: AMBER: charge models in antechamber

> Hi,
>
> I have compared all the available charge models in antechamber on my
> system. Three of the models cm1, gasteiger and mulliken failed to
> obtain an expected intermolecular hydrogen bond while esp, bcc and cm2
> generate similar geometries and association energies. By looking at
> the charges on heteroatoms such as N and O, I found that the charges
> are most polarized in cm1 between N and O among all charge models and
> it is the opposite case in the gasteiger and mulliken models. I wonder
> if there is any more detailed research so far on this subject. Thanks.
>
> -Eric
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