[gmx-users] gromacs 3.3 user-defined potential functions

Paul van Maaren maaren at home.nl
Mon Oct 31 16:37:30 CET 2005

+++ Nikolai Smolin [Mon, Oct 31, 2005 at 03:25:31PM +0100]:
> in manual i found that I have to prepare table:
> This file
> should contain 7 columns: the x value, f(x), -f(2)(x), g(x),
> -g(2)(x), h(x), -h(2)(x), where f(2)(x) denotes the 2nd
> derivative of function f(x) with respect to x. f(x) is the Coulomb
> function, g(x) the dispersion function and h(x) the repulsion function.

Which manual are you using? Mine doesnot have the minus signs.


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