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Group-based evaluation of temperature and pressure for molecular dynamics simulation with a large time step.
Jung J, Sugita Y. Jung J, et al. Among authors: sugita y. J Chem Phys. 2020 Dec 21;153(23):234115. doi: 10.1063/5.0027873. J Chem Phys. 2020. PMID: 33353318
Recently, we proposed novel temperature and pressure evaluations in molecular dynamics (MD) simulations to preserve the accuracy up to the third order of a time step, deltat [J. Jung, C. Kobayashi, and Y. Sugita, J. Chem. Theory Comput. 15, 84-94 (2019); J. Jung, C. …
Recently, we proposed novel temperature and pressure evaluations in molecular dynamics (MD) simulations to preserve the accuracy up to the t …
1,306 results