Hi,
The equation you refer to is only an initial guess for the optimization.
The positions of the shells are optimized using the forces from
the full potential function.
Berk
> From: [email protected]
> To: [email protected]
> Date: Tue, 9 Jun 2009 09:51:13 +0200
> Subject: [gmx-users] Shell dynamics with vdW terms.
>
> Hello,
>
> I have some troubles understanding the way used by Gromacs in optimizing
> the position of shells. In section 3.5.1 the manual says that the force on a
> shell particle is decomposed into two terms. The first represents the
> polarization and the second includes the Coulomb and van der Waals
> interactions. It continues assuming that the second term is constant and
> derives an analytic expression to calculate the shell position.
>
> My troubles arise after reading the paper: J. Phys. Chem. B 2009, 113,
> 7270-7281 by A. Villa, B. Hess & H. Saint-Martin. In the paper they simulate
> Lanthanides in water. In Table 2 they assign a 1/r**12 term to the ion-shell
> -
> water-shell interaction (the A_MIM parameter). I believe that this term is
> used in eq. 8 of the Supporting Information. Because is vdW like it seems to
> me that it breaks the previously mentioned assumption of vdW constancy.
>
> Could anybody help me?
>
> Thanks a lot.
>
> Rafael
>
> --
> Dr. Rafael R. Pappalardo
> Dept. of Physical Chemistry, Univ. de Sevilla (Spain)
> e-mail: [email protected]
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