[gmx-users] User-defined potentials.

[Ram'on Garc'ia Fern'andez]

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?

Ramon