[gmx-users] definition of the prefactors in the wall potentials

[LOISON CLAIRE]

Dear gmx-users,


I am looking for the explicit  formula of the wall potentials implemented when one uses the wall mdp options.

In the gromacs user-guide, there are indications on the dependence relative to the distance z to the wall : for example LJ 9-3,

I understand it is a sum of a contribution in z^{-9} and a contribution z^{-3}.

I would like to know exactly the two prefactors of this two contributions.


How are the two prefactors  linked to :

- the parameter "density" given in mdp file (this I can guess it should be a simple proportionnality but I  look for the prefactor) ?

- the  bead/bead force-field parameters c6 c12 defined by the wall  particule type and the interacting bead, given in the itp file ?


Thanks for any help !

Claire

?



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Claire LOISON
Light and Matter Institute<http://ilm.univ-lyon1.fr/>
Theoretical Physical Chemistry Group
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