From: AMIT PALIWAL (paliwal_at_jhu.edu)
Date: Mon Sep 22 2003 - 20:08:31 CDT
Hi,
Jim ...good to hear from you!
regrading the specifics..i want to simulate a very large ( say a 5 or 10 ang. radius) hard sphere in water. Can i implement a step function type potential ( infinity if r < r0 and zero otherwise) ?
I have never implemented spherical boundary conditions before...are their any examples anywhere?
thanks,
Amit.
----- Original Message -----
From: Jim Phillips <jim_at_ks.uiuc.edu>
Date: Monday, September 22, 2003 3:38 pm
Subject: Re: namd-l: hard sphere simulation
>
> 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
>
>
> On Sat, 20 Sep 2003, Amit Paliwal wrote:
>
> > Hi All,
> > What is the best way to incorporate a hard sphere in a simulation?
> > thanks,
> > Amit.
> >
>
>
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