Multiprocessor Molecular Mechanics
Kent R. Wilson · ACS symposium series · 1975
Abstract Chemists have long dreamed that chemical properties could be derived in detail from classical equations of motion based on interatomic forces, but computational difficulties have blocked such calculations for larger molecules. The first difficulty is the large space of initial atomic positions and momenta which must be searched for those leading to chemically interesting results. The second problem is the computational time necessary to solve the coupled differential equations. We plan to collapse this search space with closer man-machine symbiosis based on visual and touch communication of spatial and dynamic chemical information and achieve sufficient computational speed with a network of computers, each handling specialized tasks. The internal computer network will handle this particular calculation several times as fast as a CDC 7600, and will interface with our existing local hierarchical network of computers interconnected through CAMAC modules. Preliminary simulation involving 3D man-machine visual and touch communication and computation on a minicomputer indicates that a practical system can rapidly handle calculations of structure, statistical mechanics and molecular dynamics of reaction for molecules involving several hundred to a thousand atoms.