Abstract
We have recently developed a unified “middle” thermostat scheme for rationally designing molecular dynamics (MD)/path integral molecular dynamics (PIMD) algorithms for efficiently sampling the configuration space for the classical/quantum canonical ensemble with or without constraints. It significantly improves the time interval by a factor of 4–10 to achieve the same accuracy for structural and configuration-dependent thermodynamic properties for MD (as well as for any thermodynamic properties for PIMD). It has been implemented in AMBER (2018/2019 version), which is available for MD/PIMD simulations with force fields, QM/MM, or ab initio methods.
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