Lightweight Computational Steering of Very Large Scale Molecular Dynamics Simulations

We present a computational steering approach for controlling, analyzing, and visualizing very large scale molecular dynamics simulations involving tens to hundreds of millions of atoms. Our approach relies on extensible scripting languages and an easy to use tool for building extensions and modules. The system is easy to modify, works with existing C code, is memory efficient, and can be used from inexpensive workstations over standard Internet connections. We demonstrate how we have been able to explore data from production MD simulations involving as many as 104 million atoms running on the CM-5 and Cray T3D. We also show how this approach can be used to integrate common scripting languages (including Python, Tcl/Tk, and Perl), simulation code, user extensions, and commercial data analysis packages.