Molecular Dynamics Simulations Using the Drude Polarizable Force Field on GPUs with OpenMM: Implementation, Validation, and Benchmarks

Lignende værker

• Polarizable Force Field for RNA Based on the Classical Drude Oscillator
  af: Lemkul, Justin A., et al.
  Udgivet: (2018)
• Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA
  af: Lemkul, Justin A., et al.
  Udgivet: (2017)
• CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
  af: Lee, Jumin, et al.
  Udgivet: (2015)
• Implementation of Extended Lagrangian Dynamics in GROMACS for Polarizable Simulations Using the Classical Drude Oscillator Model
  af: Lemkul, Justin A., et al.
  Udgivet: (2015)
• Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement using Quantum Mechanical Base Stacking and Conformational Energetics
  af: Lemkul, Justin A., et al.
  Udgivet: (2017)