期刊
JOURNAL OF CHEMICAL PHYSICS
卷 153, 期 23, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0027873
关键词
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资金
- HPCI System Research project [hp190097, hp200129, hp200135]
- MEXT
- MEXT/KAKENHI [19H05645]
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, delta t [J. Jung, C. Kobayashi, and Y. Sugita, J. Chem. Theory Comput. 15, 84-94 (2019); J. Jung, C. Kobayashi, and Y. Sugita, J. Chem. Phys. 148, 164109 (2018)]. These approaches allow us to extend delta t of MD simulations under an isothermal-isobaric condition up to 5 fs with a velocity Verlet integrator. Here, we further improve the isothermal-isobaric MD integration by introducing the group-based evaluations of system temperature and pressure to our previous approach. The group-based scheme increases the accuracy even using inaccurate temperature and pressure evaluations by neglecting the high-frequency vibrational motions of hydrogen atoms. It also improves the overall performance by avoiding iterations in thermostat and barostat updates and by allowing a multiple time step integration such as r-RESPA (reversible reference system propagation algorithm) with our proposed high-precision evaluations of temperature and pressure. Now, the improved integration scheme conserves physical properties of lipid bilayer systems up to delta t = 5 fs with velocity Verlet as well as delta t = 3.5 fs for fast motions in r-RESPA, respectively.
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