Re: [AMBER-Developers] sqm success/failure on ANP

From: Eric Pettersen <>
Date: Thu, 20 Jan 2011 17:16:44 -0800

On Jan 20, 2011, at 2:50 PM, Jason Swails wrote:

> I would say the database charges from the website you cited is almost
> certainly better than what you'll get from antechamber/sqm
> (depending, of
> course, on the competency with which they were created). I think
> most, if
> not all, of those parameters are RESP fits using ab-initio
> calculations, the
> typical Amber recipe being HF/6-31G* (perhaps adding diffuse
> functions for
> anions). Add this to the previous comments regarding the struggles
> that
> antechamber/sqm has with these molecules, I would say that if a
> database
> entry exists, that's a better option.
> From a coding perspective, a generic solution is certainly more
> elegant, but
> for such systems perhaps you'll have to settle for less elegance.
> My 1cent (graduate student advice/opinion is never worth has much as
> Faculty's, at least on paper :) ),

I will take that penny and run with it -- templates it is! Thanks for
the feedback.


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Received on Thu Jan 20 2011 - 17:30:02 PST
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