This is technical documentation. See also: SCM Website | SCM Helpdesk | Pricing & Free trial

OldReaxFF OldReaxFF OldReaxFF
  • Installation
    • Windows
    • Linux
    • MacOS
    • Package manager Install optional components
  • Tutorials
    • Getting started
    • All tutorials
  • AMS Driver
    • Geometry and System
    • Geometry Optimization
    • Transition State Search
    • Linear Transit, PES Scan
    • Nudged Elastic Band (NEB)
    • PES Exploration
    • Molecular Dynamics
    • Vibrational Spectroscopy
    • Engines Summary
  • Engines
    • ADF Molecular DFT
    • BAND Periodic DFT
    • Quantum ESPRESSO Periodic DFT
    • DFTB Semi-Empirical
    • MOPAC Semi-Empirical
    • ML Potential Machine Learning potentials
    • ReaxFF Reactive Force Field
    • ForceField AMBER, UFF, APPLE&P...
    • GFNFF Force Field
    • Hybrid QM/MM and mixed methods
    • ASE engine Use any ASE calculator
  • Meso/Macro
    • COSMO-RS Thermodynamic properties of fluids
    • Bumblebee OLED device modeling
    • Microkinetics
    • Zacros Kinetic Monte Carlo
  • Tools
    • GUI Graphical User Interface
    • ParAMS Parametrization tool
    • Simple Active Learning On-the-fly training of ML
    • OLED Deposition and Properties Multiscale OLED modeling
    • Reactions Discovery Automatic reaction-discovery workflow
    • ACE Reaction Network Generation of reaction networks
    • Conformers
    • MD Trajectory Analysis
    • ChemTraYzer2 Detect reactions from MD simulations
    • Utilities Various utility tools
  • Scripting
    • PLAMS Python Library for Automating Molecular Simulations
    • amspython Python stack shipped with AMS
    • pyCRS Python Scripting with COSMO-RS
    • SCM Base Library Python library with core modules
    • reactmap Atom mapping between reactants and products
    • Command-line tools
    • ASE calculator
    • pyZacros Python Library Zacros (Kinetic Monte Carlo)
  • AMS2026.1
  • Other versions
  • OldReaxFF
  • General
  • Ensembles
  • eReaxff: classical treatment of the explicit electron
  • Properties and Analysis
    • ChemTraYzer
    • TRAVIS: A Trajectory Analyzer and Visualizer
  • FF Optimizer: framework for force field parameter optimization
    • Input files common for all optimizers
    • Control parameters common for all optimizers
    • MCFF Optimizer: Monte Carlo force field parameter optimizer
    • CMA-ES Force-field Optimizer
  • Accelerating Molecule Dynamics and Other Related Methods
    • Grand Canonical Monte Carlo (GCMC)
    • Force-bias Monte Carlo (fbMC)
    • CVHD: Collective Variable-Driven Hyperdynamics
    • The Molecule Gun
    • Bond Boost Method
  • Other new features and fixes
  • Troubleshooting
  • ReaxFF as an AMS engine
  • Technical Topics
  • Warnings
  • Included Forcefields
  • Included Forcefields (development)
  • Reparametrizing ReaxFF with the CMA-ES optimizer
  • Appendices
    • The Force Field File
    • trainset.in
  • Required Citations
  1. Documentation /
  2. OldReaxFF /
  3. Accelerating Molecule Dynamics and Other Related Methods

Accelerating Molecule Dynamics and Other Related Methods¶

  • Grand Canonical Monte Carlo (GCMC)
  • Force-bias Monte Carlo (fbMC)
  • CVHD: Collective Variable-Driven Hyperdynamics
  • The Molecule Gun
  • Bond Boost Method
Previous
CMA-ES Force-field Optimizer
Next
Grand Canonical Monte Carlo (GCMC)

Copyright Software for Chemistry and Materials