Dear Chetana,
Thanks for your reply. However, I wish to see some references which tell
about the formulation/modelling of the external electric field in MD
simulations. For example, to apply an external electric field we must have
a source ( such as two charged plates or electrodes), therefore what is the
source of this external field. How does current implementation study the
screening effect by the solvent? The effect of the electric field will
decrease if we move away from the plates/electrodes so how does Amber
account such distance-dependent nature of electric field? I will appreciate
if you or anyone can refer any literature related to these queries.
Best regards
Kshatresh
On Wed, Jul 24, 2019 at 5:07 PM Chetna Tyagi <cheta231.gmail.com> wrote:
> Dear Kshatresh,
>
> In Amber, you can apply an external electric field using the efx, efy, or
> efz parameter (mdin file) that defines the intensity of field in Kcal mol−1
> Å−1 *e*−1
> In the paper,
> https://www.sciencedirect.com/science/article/pii/S0006349516302818 they
> applied an external field with intensity *E* of 0.180 Kcal mol−1 Å−1 *e*−1
> in the *z* axis.
>
> The x,y and z directions state the direction of applied field.
>
> Hope this helps.
>
> Chetna
>
> On Wed, Jul 24, 2019 at 6:15 AM Kshatresh Dutta Dubey <kshatresh.gmail.com
> >
> wrote:
>
> > Dear Users,
> >
> > I want to see how does Amber apply an external electric field during MD
> > simulations. I will appreciate if someone could provide me some
> references
> > where I can see the formulation and implementations of the external
> > electric field.
> >
> > Best regards
> > Kshatresh
> > --
> > With best regards
> >
> >
> ************************************************************************************************
> > Dr. Kshatresh Dutta Dubey
> > Department of Chemistry
> > School of Natural Sciences
> > Shiv Nadar University
> > Gautam Budhha Nagar
> > Uttar Pradesh-201314
> > India
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
> --
> Best wishes
> Chetna
> _______________________________________________
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>
--
With best regards
************************************************************************************************
Dr. Kshatresh Dutta Dubey
Department of Chemistry
School of Natural Sciences
Shiv Nadar University
Gautam Budhha Nagar
Uttar Pradesh-201314
India
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Received on Wed Jul 24 2019 - 05:00:06 PDT
