Re: [AMBER] MD under external electric field

From: Hector A. Baldoni <>
Date: Thu, 17 Nov 2016 10:56:13 -0300 (ARGSL-ST)

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 ?


> 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 []
> Sent: Wednesday, November 16, 2016 1:36 PM
> To:
> 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

 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 - 06:00:07 PST
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