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General
What’s new in ReaxFF 2020
ReaxFF input
Force field specification
Recommended lattice convention
Smoothened potential energy surface
Bond order and distance cutoffs
Non-reactive mode
Charge equilibration
Charge constraints
AMS driver’s tasks and properties
Geometry, System definition
Tasks: exploring the PES
Properties in the AMS driver
eReaxFF, ACKS2, LG dispersion
eReaxFF: classical treatment of the explicit electron
ACKS2 charge equilibration
LG dispersion correction
ReaxFF Engine Features Vs. Old Standalone Program
Introduction
Feature comparison
Differences in execution
Parallelization (MPI and OpenMP)
Included force fields
Included force fields (development)
Force field format specification
Format
Equation Reference
Troubleshooting and warnings
Geometry optimization issues
Warnings
Required Citations
General References
Feature References
External programs and Libraries
ReaxFF
Documentation
/
ReaxFF
/
Index
Index
A
|
B
|
C
|
E
|
G
|
H
|
I
|
L
|
M
|
N
|
P
|
S
|
T
|
V
|
X
A
AMS driver
,
[1]
Atomic charges
Atoms
B
Bond orders
C
Charge
Coordinates
E
Elastic tensor
,
[1]
G
GCMC (Grand Canonical Monte Carlo)
Geometry
Geometry Optimization
H
Hessian
I
IRC (Intrinsic Reaction Coordinate)
Isotopes
L
Lattice Vectors
Linear Transit
M
Molecular Dynamics
Molecules detection
N
NEB (Nudged Elastic Band)
Nuclear Gradients / Forces
P
PES
PES point character
PESScan (Potential Energy Surface Scan)
Phonons
Potential Energy Surface
S
Single Point
Stress tensor
T
Task
Thermodynamic properties
Transition State Search
V
Vibrational Analysis
X
xyz