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_______________________________________________
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