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General
Input, execution and output
Geometry, System definition
Structure and Reactivity, Molecular Dynamics
Gradients, Hessian, Stress tensor, Elasticity
Vibrational Spectroscopy
Vibrationally resolved electronic spectra
Dipole moment, Polarizability, Bond orders, Orbital Energies
Engines
Utilities
Examples
Appendices
Required citations
External programs and Libraries
Keywords
KF output files
FAQ
AMS
Documentation
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AMS
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Index
Index
A
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B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
J
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
|
X
|
Y
|
Z
A
Add molecules (molecular dynamics)
Add-ons
ADF
Adiabatic Hessian Franck-Condon
AMS input file
ams.log
ams.rkf
ams.rkf output file
AMS_JOBNAME
AMS_RESULTSDIR
AMS_SWITCH_LOGFILE_AND_STDOUT
AMSbatch
AMSPipe
Applications
APT
Atom energies
Atomic charges
Atomic masses
Atomic polar tensor
AtomTyping
Autocorrelation function
Automated PES exploration
Available engines
AverageBinPlot
B
BAND
Barostats
Basin Hopping
Binary output files
Binding Sites Detection
Block constraints
Block normal modes
Bond Boost method
Bond energy calculation
Bond guessing algorithm
Bond orders
Bulk modulus
C
Cell optimization
Charge
Compute clusters
Conformers
Conjugate gradients (geometry optimizer)
Constrained optimization
Constraints
CREST
CREST metadynamics
CVHD
D
D3 dispersion add-on
D4 dispersion add-on
D5 dispersion add-on
Developer options
DFTB
Diffusion coefficient
Dimer method
Dipole moment
Double group symmetry
Double parallelism
Driver level parallelism
E
eHEX method (NEMD)
Elastic properties
Elastic tensor
Electric field
Engine add-ons
Engine input
Engine output files
Engines
Enthalpy
Entropy
Environment variables
EON
EON CreatingAndExtendingEnergyLandscape
EON Optimizer
Examples
Excited state optimizations
External engines
F
fbMC
FCF
FCF module
FIRE (geometry optimizer)
Fixed atoms
Fluorescence
Force bias Monte Carlo
Forces
Fractional coordinates
Franck-Condon factors
,
[1]
Free rotor interpolation corrections
G
GCMC
Geometry
Geometry constraints
Geometry convergence
Geometry optimization
Geometry optimization methods
Geometry relaxation
Gibbs free energy
Grand canonical Monte Carlo
H
Heat capacity
Heat exchange (molecular dynamics)
Hessian
HEX method (NEMD)
Histogram (molecular dynamics)
HOMO-LUMO gap
I
Imaginary modes
IMDHO
Independent mode displaced harmonic oscillator
Initial Hessian
Input file syntax
Input for AMS
Interface to external programs
Internal energy
Intrinsic reaction coordinate
IR frequencies
IRC
Irreducible representation
Isotopes
J
Job name
L
L-BFGS (geometry optimizer)
Landscape Refinement
Lattice
Lattice constraints
Lattice deformations
Lattice optimization
Lattice vectors
Lattice vibrations
Lennard-Jones potential
Linear transit
Logfile ams.log
M
MBH
MD
MD trajectory analysis
Mean square displacement
MEP
Minimum energy profile
MLPotential
Mobile block Hessian
Mode intensity tracking
Mode refinement
Mode scanning
Mode selecting
Mode tracking
Molecular dynamics
Molecular dynamics binary log
Molecular dynamics checkpoint
Molecular orbitals info
Molecule detection
Molecule gun (molecular dynamics)
Moments of inertia
MOPAC
N
Nanoreactor
NEB
NEMD
NEMD Velocities and Forces
NEMD viscosity
Non-isotropic stress
Normal modes
Nuclear gradients
Nudged elastic band
O
Output files
Output of AMS
P
Partial vibrational density of states
Partial vibrational spectra
PES point characterization
PES point properties
PES scan
Phonons
Phosphorescence
Pipe interface
Pipe protocol
PLAMS
PLUMED library
Point charges
Poisson ratio
Polarizability
Pressure
(molecular dynamics)
Process Search
Properties
PVDOS
Python
Q
Quasi-Newton (geometry optimizer)
R
Radial distribution function
Raman
Raman-active vibrations
RDF
Reaction boost method
ReaxFF
Regions
Remove molecules (molecular dynamics)
Required citations
Resonance Raman
Resonance VROA
Restart (geometry)
(molecular dynamics)
Restraints
Results directory
,
[1]
Run types
Running AMS
S
Saddle Search
Scan coordinate
ScanFreq
Schönflies symbol
SCM_TMPDIR
Scratch directory
Scripting
Shear modulus
Single point calculation
Starting directory
Strain constraints
Stress tensor
Structure relaxation
Subspecies
Super cell
Symmetric displacements
Symmetrization
Symmetry
,
[1]
Symmetry label
T
T-NEMD
Targeted MD
Task farming
Tasks
,
[1]
Temperature (molecular dynamics)
Temporary directory
Thermodynamics
Thermostat
Trajectory Replay
Trajectory sampling
Transition state search
Tribology (NEMD)
Two-level parallelism
U
UFF
Utilities
V
VCD
VCDtools module
Vertical gradient Franck-Condon
VG-FC
Vibrational circular dichroism
vibrational polarizabilities
Vibrational Raman optical activity
Vibrational spectroscopy
Vibrationally resolved electronic spectra
vibronic density of states
,
[1]
Vibronic-structure excited state
Viscosity
Volume regimes
VROA
W
Wall potential
WCA potential
X
XYZ file format
Y
Young's modulus
Z
Z-matrix