Re: [AMBER] QM/MM in amber, PME when qm_theory='extern'

From: Brian Radak <>
Date: Mon, 06 Oct 2014 17:27:59 -0400

I believe the 'extern' module literally just passes coordinate and atom
type information to the external program. Thus long range electrostatic
methods are limited to the specific package.

I don't think many quantum chemical programs have 'proper' Ewald or PME
implemented period (and in this regard SQM is rather ahead of the
curve), much less in conjunction with AMBER. In my opinion, simple
electrostatic embedding is the next best thing, but may be considered
lacking with PBCs. You could do a droplet type calculation, but AMBER is
not really designed to support these any more. 'Proper' reaction field
methods (like stochastic boundary) are probably even less common than
Ewald at this point.

Sorry if that isn't very helpful. I spent my PhD surrounded by Ewald

On 10/03/2014 09:57 AM, Aixiao Li wrote:
> Hey,
> I am currently doing QM/MM calculations with Amber14, with ORCA as external QM code. And I realized that Amber interface doesn't support the PME calculations by now with external QM codes. So what method instead could be implied for the long rang electrostatic effect? Is the reaction field application possible?
> thanks you very much
> _______________________________________________
> AMBER mailing list

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Received on Mon Oct 06 2014 - 14:30:02 PDT
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