Modeling intermolecular and intramolecular modes of liquid water using multiple heat baths: Machine learning approach

25 Feb 2020 Ueno Seiji Tanimura Yoshitaka

The vibrational motion of molecules in dissipative environments, such as solvation and protein molecules, is composed of contributions from both intermolecular and intramolecular modes. The existence of these collective modes introduces difficulty into quantum simulations of chemical and biological processes... (read more)

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Categories


  • SOFT CONDENSED MATTER
  • STATISTICAL MECHANICS
  • CHEMICAL PHYSICS