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General
What’s new in ReaxFF 2019
Ensembles
Nose-Hoover chains NVT ensemble
AH and PRH NPT ensemble with NHC
Berendsen NVT with separate damping for translational, rotational, and vibrational degrees of freedom
eReaxff: classical treatment of the explicit electron
Properties and Analysis
Vibrational Frequencies
Per-atoms Stress Tensor
NEMD Methods for Thermal Conductivity
Temperature Profile along Coordinate Axis
Local Atomic Temperature
Adsorption Analysis
On-the-fly Analysis of Reaction Events
Trajectory Analysis
ChemTraYzer
General information
Command line execution
Results
Very large trajectories
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
Input files
Control parameters
Results
Run-time control
CMA-ES Force-field Optimizer
Input files
Control parameters
Results
Accelerating Molecule Dynamics and Other Related Methods
Grand Canonical Monte Carlo (GCMC)
General info
Input
Output
Code Details
Force-bias Monte Carlo (fbMC)
CVHD: Collective Variable-Driven Hyperdynamics
The Molecule Gun
Bond Boost Method
Other new features and fixes
Repeating the unit cells
Molecular charges
External electric fields
Elastic wall restraint
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
Correction for small bond orders
Correction for torsion angles asymptotics
LG dispersion
The rxffutil utility
reformat
minmax
pdist
params
Troubleshooting
Geometry optimization
ReaxFF as an AMS engine
Technical Topics
Hybrid parallelism
Warnings
Included Forcefields
Included Forcefields (development)
Appendices
The Force Field File
Format
Equation Reference
trainset.in
Description of the trainset.in file
Sections format
Format description
Required Citations
General References
Feature References
External programs and Libraries
Old Standalone ReaxFF
Documentation
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Old Standalone ReaxFF
/
Accelerating Molecule Dynamics and Other Related Methods
Accelerating Molecule Dynamics and Other Related Methods
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Grand Canonical Monte Carlo (GCMC)
Force-bias Monte Carlo (fbMC)
CVHD: Collective Variable-Driven Hyperdynamics
The Molecule Gun
Bond Boost Method