Molec. Dynamics Simulator

Doug Neubauer dougnb at
Fri Dec 16 04:33:28 EST 1994


I have finished a molecular dynamics simulator for the SPC model
of water. 

The core routines are essentially taken from: Allen-Tildesley,
Computer Simulation of Liquids, and I added code for the coulomb
force calculations, and the SPC model.

It is, I think, more useful as a learning tool than a practical
simulator, (although it does generate answers which match published
data), for those like me, who are reading through Allen-Tildesley,
and would like something which follows on from the Allen-Tildesley
building blocks F.1-F.37, but not so complicated as a full-featured
simulator such as Amber.

If you are interested, send me email, and I will send you a copy.


Doug Neubauer

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