[gmx-users] Regarding soft-core potential

[bipin singh]

Thanks for the reply Dr. Justin.

Then is it not contrasting to the below statement, mentioned in online
manual ?

"the soft-core alpha parameter, a value of 0 results in linear
interpolation of the LJ and Coulomb interactions"


On Tue, Nov 26, 2013 at 6:35 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

> On Tue, Nov 26, 2013 at 7:52 AM, bipin singh <bipinelmat at gmail.com> wrote:
>
> > Hello,
> >
> > Below is the text taken from the page number 97 of Gromacs 4.6.4 manual:
> >
> > "When soft core potentials are selected *(by setting sc-alpha ¿ 0)*, and
> > the Coulomb and Lennard-Jones potentials are turned on or off
> sequentially,
> > then the Coulombic interaction is turned off linearly, rather than using
> > soft core interactions, which should be less statistically noisy in most
> > cases".
> >
> > *Doubt:*
> >
> >
> >
> >
> > *sc-alpha ¿ 0 is actually sc-alpha=0 *
> > Am I right ?
> >
> >
> No. The bogus character should indicate "not equal to."
>
> -Justin
>
> --
>
> ==========================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
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> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>
>
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-- 


*-----------------------Thanks and Regards,Bipin Singh*