Molecular Simulation Applets

Molecular Simulation Applets Page

The following are a few very elementary applets that implement some molecular simulation methods. These were developed as part of an ongoing NSF-funded project to develop molecular simulation modules that can be used to teach the molecular basis of thermodynamics and transport.

The applets here were constructed using a molecular simulation API that is being developed as part of this project. The applets shown here are very rudimentary, and were prepared only to demonstrate the capabilities of the API in constructing visual, interactive molecular simulations. We expect that the applets ultimately developed in this project will be much more informative and interactive.

For more information about the applets, write to kofke@eng.buffalo.edu.

Isothermal MD of SW with adjustable temperature deployed 10/18/98.
Isothermal MD of SW mixture with adjustable temperature and unlike-species energy deployed 10/20/98.
Grand-canonical Monte Carlo of HS fluid with adjustable chemical potential deployed 11/11/98.
Gibbs ensemble simulation of square-well atoms deployed 11/30/98.
Isothermal-isobaric Monte Carlo of SW fluid with adjustable temperature and pressure deployed 11/9/98.
Hard spheres in a piston-cylinder apparatus deployed 1/28/99.
Hard spheres in a piston-cylinder apparatus, with temperature control and a data table. deployed 1/31/99.
A model octomer (eight-atom molecule). deployed 5/24/99; taken down 12/8/99.
Two chambers separated by frictionless piston. deployed 5/24/99.
Species-changing wall deployed 7/27/99.