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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
  • CFFTorsion
  • CFFTwist
  • NormalModeTable
  • $AllowSymbolicCFFEnergy
  • $CFFAuxiliaryParameters
  • $CFFAuxiliaryPatterns
  • $ConsistentForceFieldParameters
  • $ConsistentForceFieldPatterns
RobertNachbar`ConsistentForceField`
CFFGradient
​
CFFGradient
[mol]
returns the CFF gradient vector of
Molecule
mol.
​
Details and Options

Examples  
(2)
Basic Examples  
(1)
Generate the molecule butane in its default conformation:
In[1]:=
mol=Molecule["CCCC"];​​MoleculePlot3D[mol,ImageSizeTiny]
Out[1]=
Compute the CFF gradient vector:
In[2]:=
CFFGradient
[mol]
Out[2]=
QuantityArray
Dimensions: {42}
Unit:
ThermochemicalKilocalories
AngstromsMoles

Options  
(1)

SeeAlso
CFFEnergy
▪
CFFHessian
RelatedGuides
▪
ConsistentForceField
""

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