Index A | B | C | D | E | F | G | H | I | J | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y 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 coordinate scan 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 dynamics PBC remapping 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), [1] (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
