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

From: Eric Pettersen <>
Date: Fri, 21 Jan 2011 11:36:49 -0800

On Jan 21, 2011, at 7:07 AM, case wrote:

> On Wed, Jan 19, 2011, Eric Pettersen wrote:
>> Actually I believe that Note 6 on p. 84 is out of date in that all
>> the
>> current default settings for sqm are now the same or even more lax
>> than the values given on p. 84. Perhaps someone should revise that
>> note?
> ?? I don't see the problem. What is stated in note 6 looks correct
> to me,
> and describes correctly what options are passed to sqm by default.
> Is it
> possible you have some modified version of antechamber (perhaps
> dock-specific?)

Okay, I was misled by the documented sqm defaults (grms_tol=0.02,
tight_p_conv=0, scfconv=1.d-8) being as lax or laxer than the
recommendations in note 6. I overlooked the fact that antechamber
specifically requests the stricter criteria. Sorry about the goose


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Received on Fri Jan 21 2011 - 12:00:02 PST
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