[gmx-users] Regarding soft-core potential

[Justin Lemkul]

On Tue, Nov 26, 2013 at 9:56 AM, bipin singh <bipinelmat at gmail.com> wrote:

> 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"
>
>
No, that's not inconsistent. If sc_alpha > 0, then scale LJ with soft-core
and Coulomb linearly. If sc_alpha = 0, scale both LJ and Coulomb linearly.

-Justin


>
> 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
> > Health Sciences Facility II, Room 601
> > 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*
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-- 

==========================================

Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


==========================================