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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`
CFFAngle
​
CFFAngle
[mol,{i,j,k}]
returns the angle in degrees subtended by the atoms
i
,
j
, and
k
in
Molecule
mol
as a
Quantity
.
​
​
CFFAngle
[mol,{{i,j,k},…}]
returns several angles.
​
​
CFFAngle
[atoms]
can be used in
StepMonitor
or
EvaluationMonitor
to return the angle(s) subtended by atoms during optimization with
CFFOptimizeGeometry
.
​
Details and Options

Examples  
(3)
Basic Examples  
(1)
Compute the angle subtended by three atoms:
In[1]:=
mol=Molecule["CCCC"];​​
CFFAngle
[mol,{1,2,3}]
Out[1]=
113.457
°
Scope  
(1)

Applications  
(1)

SeeAlso
CFFDistance
 
▪
CFFTorsion
 
▪
CFFTwist
 
▪
CFFDihedral
 
▪
CFFTwoFoldTorsion
 
▪
CFFThreeFoldTorsion
 
▪
MoleculeValue
RelatedGuides
▪
ConsistentForceField
""

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