[gmx-users] User-defined potentials.
Ram'on Garc'ia Fern'andez
ramon at jl1.quim.ucm.es
Wed Nov 28 22:05:07 CET 2001
On Wed, Nov 28, 2001 at 09:26:36PM +0100, David van der Spoel wrote:
> The interaction potential is then:
> Vij(r) = Aij f(r) + Bij g(r) + (qi qj/4 pi eps0) h(r)
> For normal LJ/Coul that would be f(r) = r^-12; g(r) = r^-6; h(r) = 1/r
> Your parameters Aij, Bij depend on atomtype, and qi, qj are the charges.
> So, same functional form, different forcefield parameters.
Oh, that is a smart (and non-obvious) idea. And enough for me.
Shouldn't it be documented in the manual?
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