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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning

Thomas Plé1, Nastasia Mauger1, Olivier Adjoua1

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The new Quantum-HP platform enables efficient molecular dynamics simulations incorporating nuclear quantum effects. This allows for routine quantum simulations of large systems, advancing our understanding of biological matter interactions.

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Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Quantum Mechanics

Background:

  • Accurately simulating molecular dynamics requires including nuclear quantum effects (NQEs).
  • Existing methods for NQEs are computationally expensive, limiting their application to large systems.

Purpose of the Study:

  • To implement a massively parallel platform, Quantum-HP, for efficient inclusion of NQEs in molecular dynamics (MD) simulations.
  • To enable routine quantum MD simulations for large condensed-phase systems.

Main Methods:

  • Developed Quantum-HP platform integrating Ring-Polymer Molecular Dynamics (RPMD) and adaptive Quantum Thermal Bath (adQTB) methods.
  • Leveraged multi-CPU and multi-GPU parallelization for large-scale simulations.
  • Tested compatibility with Tinker-HP's Deep-HP machine learning potentials and alchemical free energy calculations.

Main Results:

  • Demonstrated efficient inclusion of NQEs in MD for systems exceeding 200,000 atoms.
  • Validated Quantum-HP with AMOEBA polarizable force field and DeePMD potentials.
  • Showcased compatibility with free energy calculations, studying NQEs on hydration free energy.

Conclusions:

  • The Quantum-HP platform facilitates routine quantum MD simulations of large systems.
  • Enables deeper insights into the quantum nature of interactions in biological matter.