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ConsistentForceField

Guides

  • ConsistentForceField

Tech Notes

  • Extending Coverage of the CFF

Symbols

  • CFFAngle
  • CFFAtomCoordinates
  • CFFDihedral
  • CFFDistance
  • CFFEnergyComponents
  • CFFEnergy
  • CFFEnergyReport
  • CFFGradient
  • CFFHessian
  • CFFNormalModes
  • CFFOptimizeGeometry
  • CFFParameterize
  • CFFThermodynamicFunctions
  • CFFThreeFoldTorsion
  • CFFTorsion
  • CFFTwist
  • CFFTwoFoldTorsion
  • NormalModeTable
  • $AllowSymbolicCFFEnergy
  • $CFFAuxiliaryPatternsParameters
  • $CFFPublishedPatternsParameters
  • $ConsistentForceFieldVersion
RobertNachbar`ConsistentForceField`
CFFAtomCoordinates
​
CFFAtomCoordinates
[mol]
returns the array of atom coordinates in
Molecule
mol
.
​
​
CFFAtomCoordinates
[]
can be used in
StepMonitor
or
EvaluationMonitor
to return the atom coordinates during optimization with
CFFOptimizeGeometry
.
​
Details and Options

Examples  
(2)
Basic Examples  
(1)
Return the array of atom coordinates for methane:
In[1]:=
CFFAtomCoordinates
[Molecule["C"]]
Out[1]=
QuantityArray
Dimensions: {5,3}
Unit: Angstroms

Applications  
(1)

SeeAlso
CFFOptimizeGeometry
RelatedGuides
▪
ConsistentForceField
""

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