Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
ConsistentForceField
Functions for computing molecular energy, gradient vector, and Hessian matrix using the Ermer-Lifson consistent force field (CFF), as well as functions for geometry optimization and normal mode analysis.
Energetics
— compile lists of stretch, bend, torsion, etc. interactions and their CFF parameters for a molecule
— compute the CFF energy of a molecule
— compute the CFF gradient vector of a molecule
— compute the CFF Hessian matrix of a molecule
— give a breakdown of the stretch, bend, torsion, etc. energy contributions
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$CFFAuxiliaryPatternsParameters
Geometry
— optimize the geometry of a molecule to minimize the energy or find the root of the gradient vector
— compute the distance between pairs of atoms in a molecule or during optimization
— compute the plane angle of triplets of atoms in a molecule or during optimization
— compute the torsion angle of quartets of atoms in a molecule or during optimization
— compute the twist symmetry coordinate of double bonds in a molecule or during optimization
— compute the dihedral angle of quartets of atoms in a molecule or during optimization
— compute the 2-fold torsional symmetry coordinate of tuples of atoms in a molecule or during optimization
— compute the 3-fold torsional symmetry coordinate of tuples of atoms in a molecule or during optimization
— return the atom coordinates of a molecule or during optimization
Vibrational Analysis
— compute the normal modes in internal or Cartesian coordinates, the vibrational frequencies of the normal modes, and the kernel symmetry of the distortions
— generate table of selected normal modes
— compute the vibrational enthalpy and entropy, contributions to the free energy
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