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Multiple-time-stepping generalized hybrid Monte Carlo methods
Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method , which proved to be superior in sampling efficiency over its predecessors [2-4], molecular dynamics and hybrid Monte Carlo, can be further improved ...
Constant pressure hybrid Monte Carlo simulations in GROMACS
Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...