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An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric-Isothermal Ensemble in (Path Integral) Molecular

Weihao Liang1, Sihan Wang1, Cong Wang1,2

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We developed a unified "middle" scheme for molecular simulations. This method accurately simulates isobaric-isothermal processes, enhancing efficiency in chemical and biological research.

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Area of Science:

  • Computational Chemistry and Physics
  • Molecular Dynamics Simulations

Background:

  • Most chemical and biological experiments require controlled pressure and temperature.
  • Accurate atomic-level simulation of the isobaric-isothermal ensemble is crucial for understanding microscopic mechanisms.

Purpose of the Study:

  • To propose a unified scheme for sampling coordinate and volume distributions in molecular simulations.
  • To enable accurate simulation of classical and quantum isobaric-isothermal processes.

Main Methods:

  • Extension of an efficient configuration sampling approach for the canonical ensemble.
  • Implementation of a unified 'middle' scheme adaptable to various barostats (e.g., Martyna-Tuckerman-Tobias-Klein, stochastic cell-rescaling) and thermostats (e.g., Langevin).
  • Integration into popular molecular simulation packages (DL_POLY, AMBER, GROMACS).

Main Results:

  • The 'middle' scheme accurately simulates isobaric-isothermal processes.
  • It allows for increased simulation time intervals (5-10x) without additional numerical effort.
  • Achieves converged results for thermodynamic properties in molecular dynamics simulations.

Conclusions:

  • The unified 'middle' scheme provides an efficient and accurate method for isobaric-isothermal molecular simulations.
  • It enhances the capability of simulating complex molecular systems under controlled conditions.
  • Applicable to both classical and quantum molecular dynamics, including path integral simulations.