From: Argyrios Karatrantos <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: gmx-users@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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