New Algorithms for Large Time-Step Molecular Dynamics Simulations and their Application to Protein and Nucleic Acids

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9310295 Schlick The goal in this proposal is to extend this work further so that is can be applied routinely to protein and nucleic acids. We propose to develop and implement a new algorithm that combines implicit-integration and normal-mode techniques. The new algorithm will maintain the large time-step stability inherited in the implicit scheme, but also resolve the high-frequency components of the motion so that the activities of high-frequency modes can be retained. With parallel implementations on state-of-the-art machines, this will make possible simulations at time-steps of order 100 femtoseconds; the total simulation time will then approach the millisecond range.