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
?
--------------------------------------------------------------------------------
Claire LOISON
Light and Matter Institute<http://ilm.univ-lyon1.fr/>
Theoretical Physical Chemistry Group
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* 00 33 4 72 43 12 57
* claire.loi...@univ-lyon1.fr
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