C code for Brenner Potential Molecular Dynamics This package provides a simple way to call the Brenner potential molecular dynamics code from C code (there's also a Python interface, not well tested).

It was produced by Peter McCluskey (with a good deal of help from Tim Freeman) from Donald Brenner's Fortran code and from C code started by John Michelsen while he was at Zyvex.

There are two largely separate code bases here, one an interface to the original Fortran code, and the other a pure C implementation. The C implementation has essentially the same functionality as the Fortran version (the tight binding code is the only significant code that is in the Fortran version but not the C version). The C version is usually faster. For large molecules, it scales up as O(N log^2 N) where N is the number of atoms, versus O(N^2) for the Fortran version, although that difference doesn't become important until the size reaches about 10000 atoms if the molecule is fairly compact. It also provides a way to efficiently analyze small parts of a large molecule.

These are the source code packages you may download:

Some of the code is public domain, some of it is covered by a Berkeley-style open source license.

I've only tested it on Linux, but getting it to run on other systems should only require modest changes to the Makefiles.

You can also get the source code from the cvs server. Here is an example of how you could do that if you have a fairly recent version of cvs and use bash or a shell which is compatible with bash:

alias bcvs='cvs -d :pserver:anonymous@usifex.com:/home/pcm/CVS '
bcvs login
bcvs checkout brennerc
bcvs logout

You can also get the code through the Fungimol distribution.

This page last updated on 2002-10-25.