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768 results
  • New Method for Constant- NPT Molecular Dynamics. [Journal Article]
    J Phys Chem A 2019; 123(8):1689-1699Kim M, Kim E, … Lee S
  • The well-established molecular dynamics simulation methods for constant- NPT ensemble systems such as the Andersen-Nosé-Hoover method and their variants may alter the dynamic properties of the molecules under consideration, because their equations of motion are modified by the coupling with thermostat or barostat. To circumvent this artifact, we propose a new molecular dynamics simulation algorit…
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