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General
ReaxFF input
AMS driver’s tasks and properties
eReaxFF, ACKS2, LG dispersion
ReaxFF Engine Features Vs. Old Standalone Program
Parallelization (MPI and OpenMP)
Included force fields
Included force fields (development)
Force field format specification
Troubleshooting and warnings
Required Citations
FAQ
ReaxFF
Documentation
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ReaxFF
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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