[gmx-users] WCA potential

[Berk Hess]

>From: Argyrios Karatrantos <argyriosk at yahoo.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] WCA potential
>Date: Mon, 26 Nov 2007 07:51:57 -0800 (PST)
>
>hi all,
>
>i am using a WCA potential and PME  to calculate the non-bonded 
>interactions of monomers of polyelectrolyte chains and counterions in 
>solution.
>i use a table.xvg file where i have inserted the WCA potential (given 
>values to  x,f(x),f''(x),g(x),g''(x),h(x),h''(x) as is explained in the 
>manual). is that the only way to insert the WCA potential  in gromacs or i 
>can do that automatically from the input file?

That is (currently) the only way of doing it.
But since Gromacs is becoming popular for coarse-grained simulations,
we should consider writing special WCA loops.

Berk.

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