From: AMIT PALIWAL (paliwal_at_jhu.edu)
Date: Wed Nov 05 2003 - 15:07:21 CST
Sometime back i had written about doing MD with a hard sphere and the suggestion was to implement it as a r-12 potential as given below. Can anyone help me out as to how one can 'actually' implement this spherical harmonic boundary conditions code? where are these source file and are there any notes available?
I'd suggest modeling it as a very stiff "soft" interaction.
> > If you want a single sphere, substantially larger than an atom and
> > locatedat a fixed location then you can probably adapt the
> > spherical harmonic
> > boundary conditions code (src/ComputeSphericalBC.[Ch]) to implement
> > whatever hard-core potential (like (r-r_0)^(-12)) you want.
> > Otherwise, you'll need to be a little more specific in what you want.
> > -Jim
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