期刊
ENTROPY
卷 16, 期 1, 页码 163-199出版社
MDPI
DOI: 10.3390/e16010163
关键词
collective variables; free energy; blue-moon sampling; adaptive-biasing force algorithm; temperature-acceleration; umbrella sampling; metadynamics
资金
- NSF [DMR-1207389, OISE-1124480]
- NIH [1R01GM100472]
- European Research Council [306662]
- European Research Council (ERC) [306662] Funding Source: European Research Council (ERC)
We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In collective-variable biasing, we first discuss methods stemming from thermodynamic integration that use mean force biasing, including the adaptive biasing force algorithm and temperature acceleration. We then turn to methods that use bias potentials, including umbrella sampling and metadynamics. We next consider parallel tempering and replica-exchange methods. We conclude with a brief presentation of some combination methods.
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