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General
Release 2017
Ensembles
Nose-Hoover chains NVT ensemble
AH and PRH NPT ensemble with NHC
eReaxff: classical treatment of the explicit electron
FF Optimizer: framework for force field parameter optimizers
Input files
Control parameters
MCFF Optimizer: Monte Carlo force field parameter optimizer
Input files
Control parameters
Results
Run-time control
Grand Canonical Monte Carlo (GCMC)
General info
Input
Output
Code Details
Tutorial: Discharge voltages
force-bias Monte Carlo (fbMC)
The Molecule Gun
TRAVIS: A Trajectory Analyzer and Visualizer
Other new features and fixes
Molecular charges
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
Correction for torsion angles asymptotics
LG dispersion
ChemTraYzer
General information
Command line execution
Results
Repeating the unit cells
Troubleshooting
Geometry optimization
Warnings
Included Forcefields
Included Forcefields (development)
Required Citations
General References
Feature References
External programs and Libraries
ReaxFF
Documentation
/
ReaxFF
/
Grand Canonical Monte Carlo (GCMC)
Grand Canonical Monte Carlo (GCMC)
ΒΆ
General info
Input
Output
Code Details
Tutorial: Discharge voltages