The electric field charge should be in consistent units with the atomic charges in the prmtop (kcal/mol). It converts the overall charge being used into internal units. If that's what you're asking...?
Charlie
________________________________________
From: Hector A. Baldoni [hbaldoni.unsl.edu.ar]
Sent: Thursday, November 17, 2016 5:56 AM
To: amber.ambermd.org
Subject: Re: [AMBER] MD under external electric field
Dear Lin,
Thank you very much for your answer. Let me ask one more question: which
is the conversion factor between kcal/(mol*A*e) to newton/coulomb for the
xyz components of the electric field ?
Greeting,
Hector.
> If you don't need your electric field to oscillate you can get away with
> not setting those values. Otherwise you'd have to know the periodicity of
> your system.
>
> Charlie
> ________________________________________
> From: Hector A. Baldoni [hbaldoni.unsl.edu.ar]
> Sent: Wednesday, November 16, 2016 1:36 PM
> To: amber.ambermd.org
> Subject: [AMBER] MD under external electric field
>
> Dear Amber user,
>
> I would thank you very much if someone would give me some advice about how
> to select the values for efphase and effreq to setup MD under external
> electric field support in amber16.
>
> Formative references covering MD under external electric field would be
> also welcome.
>
> Greeting,
> Hector.
>
>
> --------------------------------------
> Dr. Hector A. Baldoni
> Profesor Adjunto (FQByF-UNSL)
> Investigador Adjunto (IMASL-CONICET)
> Area de Quimica General e Inorganica
> Universidad Nacional de San Luis
> Chacabuco 917 (D5700BWS)
> San Luis - Argentina
> hbaldoni at unsl dot edu dot ar
> Tel.:+54-(0)266-4520300 ext. 6157
> --------------------------------------
> -.The theoretical approach these days can predict/show almost anything,
> but the ultimate truth lies in the experiment.-
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--------------------------------------
Dr. Hector A. Baldoni
Profesor Adjunto (FQByF-UNSL)
Investigador Adjunto (IMASL-CONICET)
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917 (D5700BWS)
San Luis - Argentina
hbaldoni at unsl dot edu dot ar
Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
The chemists are a strange class of mortals impelled by an almost insane
impulse to seek their pleasure among smoke and vapor, soot and flame,
poisons and poverty; yet among all these evils I seem to live so
sweetly, that I may die if I would change places with the Persian king.
-- Johann Joachim Becher, 1635-1682.
Acta Laboratorii Chymica Monacensis, 1669.
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Received on Thu Nov 17 2016 - 13:00:03 PST
