[gmx-users] Force-switch algorithm

[Mark Abraham]

Hi,

On Tue, Jan 5, 2016 at 4:42 AM Pallavi Banerjee <
pallavisept at students.iiserpune.ac.in> 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.
>

Sure it does. See manual 6.10


> 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?
>

Yes, as already said.

Mark


> Many thanks!
>
> -Pallavi Banerjee
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