From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Fri Nov 07 2003 - 10:42:57 CST
Hi,
The relevant file is src/ComputeSphericalBC.C and the calculation is all
in the doForce() function. You should be able to get what you want by
changing things like "dist > r1" to "dist < r1" and fixing up a few signs
on the force calculation.
-Jim
On Wed, 5 Nov 2003, AMIT PALIWAL wrote:
> Hi All,
> 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?
> thanks,
> Amit.
>
>
> 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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