Our focus is on high capacity molecular dynamics - simulation of 100,000 to 1,000,000 atoms for finite molecules or 100,000 to 1,000,000 atoms per unit cell for crystals and amorphous systems. This makes the cost scale linearly with size and opens the way to atomic-level simulations for million atom systems. This handles the special difficulties with long range Coulomb interactions for crystals by combining a reduced unit cell plus CMM for interaction of the unit cell with its adjacent cells. Program is ported to Intel Paragon and Delta using message passing. Process Simulation and Design A new focus in the MSC is to develop a new strategy for the PSD software in which the results of atomistic simulations are used to determine the activity coefficients, phase diagrams, and other properties required for chemical engineering simulation and design.
Current focus is on separations.
I footprinting that proved the design. Each level serves as a filter to select the conformations to be considered at the next step. Protein Folding Using Evolutionarily Derived Secondary Structure. 3 Polymers Over the last year we have developed and tested a general strategy for developing accurate force fields for polymers. This strategy is summarized in Annual Report has now been applied to a number of systems.