Speculatively Parallelized Temperature Accelerated Dynamics
Arthur F. Voter · OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) · 2024
A -Run MD at elevated temperature (T high ) in state A.-Intercept each attempted escape from basin A -find saddle point (and hence barrier height) (e.g., using nudged elastic band method of Jonsson et al).-extrapolate to predict event time at T low .-Reflect system back into basin A and continue.-When safe, accept transition with shortest time at T low .-Go to new state and repeat.