[gmx-users] LJ + Buckingham + shell models

[Jean-Francois Boily]

Dear all,

I  want to simulate an aqueous solution containing sodium and chloride  
ions
using a shell model in which I have both LJ and Buckingham  
potentials.  I am trying
to move away from Åqvist ions and standard water models because
I will be interfacing this solution to a solid and want to include  
the  effects of the
polarizability of Cl on its asymmetric solvation environment induced  
by the surface.

I gather from previous postings that using both LJ and Buckingham  is  
not a
straightforward task in gmx. It seems to have been a while, though,  
since anybody posted
a query along these lines so I am wondering if anybody has any new  
ideas (or even sample files).

Here is an overview of the model I am considering:

Shells: Cl, Oh (of OH), Ow (of water)
Buckingham:  Na-Cl, Na-Oh, Na-Ow, H-Oh, Cl-Oh, Cl-Cl, Oh-Oh, Oh-Ow
Lennard-Jones: H-Cl, H-Ow, Cl-Ow, Ow-Ow
Morse: Oh-H, Ow-H, H-H
Three-body: H-Ow-H

Cheers,

jean-françois boily
department of chemistry
umeå university
sweden