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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`
CFFTwist
​
CFFTwist
[mol,{{
i
1
,
i
2
},j,k,{
l
1
,
l
2
}}]
returns the twist angle in degrees subtended by the atoms i1, i2,
j
,
k
, l1, and l2 in
Molecule
mol
.
​
​
CFFTwist
[mol,{{{
i
1
,
i
2
},j,k,{
l
1
,
l
2
}},…}]
returns several twist angles.
​
​
CFFTwist
[atoms]
can be used in
StepMonitor
or
EvaluationMonitor
to return the torsion angle(s) of atoms during optimization with
CFFOptimizeGeometry
.
​
Details and Options

Examples  
(3)
Basic Examples  
(1)
Compute the twist angle about the double bond:
In[1]:=
mol=Molecule["CC(C)=C(C)C"];​​
CFFTwist
[mol,{{1,3},2,4,{5,6}}]
Out[1]=
4.95267
°
Scope  
(1)

Applications  
(1)

SeeAlso
CFFDistance
▪
CFFAngle
▪
CFFTorsion
▪
CFFDihedral
▪
MoleculeValue
RelatedGuides
▪
ConsistentForceField
""

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