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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`
$CFFAuxiliaryParameters
​
$CFFAuxiliaryParameters
is an auxiliary list of rules containing unpublished Consistent Force Field (CFF) symbolic parameters and their values.
​
Details and Options

Examples  
(1)
Basic Examples  
(1)
Here are first several parameters:
In[1]:=
MulticolumnTake
$CFFAuxiliaryParameters
,UpTo[10],2,Spacings2
Out[1]=

A

926.4
kcal
th
/(
2
Å
mol)
λ
0

109.471
°

0,A

1.393
Å
ℋ
ζ

72.
kcal
th
/mol
ℋ
ω,4

34.5
kcal
th
/mol
ζ
0

120.
°
ℋ
Λ,4

ℋ
ω,4
ℋ
ϕ,R,4

ℋ
ϕ,R
ℋ
λ

ℋ
α
ℋ
ϕ,A

0
kcal
th
/mol
SeeAlso
$ConsistentForceFieldPatterns
 
▪
$ConsistentForceFieldParameters
 
▪
$CFFAuxiliaryPatterns
""

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