From: AMIT PALIWAL (paliwal_at_jhu.edu)
Date: Wed Nov 05 2003 - 15:50:53 CST
Hi,
going through the main page..under downloads i only get the binaries. It says source is included in the same list as binaries ---but where??? can you please give me the link..
thanks,
-Amit.
----- Original Message -----
From: Brian Bennion <brian_at_youkai.llnl.gov>
Date: Wednesday, November 5, 2003 4:22 pm
Subject: Re: namd-l: repulsive/hard sphere simulation
> You can get the source from the main namd webpage....
> Not sure about the notes. The source code for namd does not
> contain an
> abundance of comments. a few emails to Jim though should get you
> through
> if can program in c++...
>
> Brian
>
>
> 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
> >
>
> --
> *****************************************************************
> **Brian Bennion, Ph.D. **
> **Computational and Systems Biology Division **
> **Biology and Biotechnology Research Program **
> **Lawrence Livermore National Laboratory **
> **P.O. Box 808, L-448 bennion1_at_llnl.gov **
> **7000 East Avenue phone: (925) 422-5722 **
> **Livermore, CA 94550 fax: (925) 422-6605 **
> *****************************************************************
>
>
>
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