*To*: mathgroup@smc.vnet.net*Subject*: [mg10602] Molecular dynamics with Mathematica?*From*: "Tom Marchioro" <tlm@u.washington.edu>*Date*: Mon, 26 Jan 1998 04:42:33 -0500*Organization*: University of Washington

Greetings For a little project I am working on it would be nice to do some molecular dynamics simulations using Mathematica. I recognize it's not the "perfect" package for such an undertaking, but the students involved are familiar with it, and particularly with using it for visualization. For just a few atoms it's easy enough to program it up in a style mimicking procedural programming, Verlet algorithm say. But once there are more than 10 or so the performance becomes unsatisfactory. Obviously,one could use NDSolve, but that's definitely overkill for this case, and the performance is again terrible. Has anyone done molecular dynamics simulations in Mathematica? What programming approach did you use? I'd like to get "reasonable" performance with up to, say, 200 atoms. right now I'm leaning towards doing it all with C code and MathLink, but would prefer a simpler solution if one is available. Thanks in advance --- Tom -- Dr. Thomas L. Marchioro II Department of Chemistry University of Washington 206-323-9599 http://borg.chem.washington.edu/~tlm