[gmx-users] Force-switch algorithm

[Justin Lemkul]

On 1/4/16 10:41 PM, Pallavi Banerjee wrote:
> Hi Mark,
>
> Thank you for your reply.
>
> I want to implement this wacky idea because a part of the potential of the
> system needs to be input in a tabulated form (referring to Iterative
> Boltzmann Inversion) and the other part (solvent-solvent) interaction is
> defined by sigma and epsilon, which I again input in the form of a table
> since GROMACS does not  support both tabulated and non-tabulated at the
> same time.
>
> So, then, am I right to understand that eqn 4.28 of manual-5.1 is the
> functional form of potential of the force-switch method, and that there is
> no documentation provided for potential-switch?
>

It may not be in the GROMACS manual, but is it not the same as what is in 
Steinbach and Brooks JCC (1994) 15: 667-683, like the force-switch is?  This is 
the CHARMM potential switching, which should be the same, IIRC.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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