Abstract:The present work proposes a methodology to improve the computational requirements of molecular dynamics simulations while maintaining or improving the fidelity of the obtained results. The most common method of molecular dynamics simulation at present is the multi-force, constant time-step, explicit computation, which advances a single time step at a time to determine the next state of the system. The present work proposes a variable time-step strategy, where a single large simulation is subdivided into multip… Show more
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