Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
RobertNachbar`ConsistentForceField`
CFFEnergyComponents |
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Details and Options
Examples
(1)
Basic Examples
(1)
Generate the molecule butane in its default conformation:
In[1]:=
mol=Molecule["CCCC"];MoleculePlot3D[mol,ImageSizeTiny]
Out[1]=
Compute the components of CFF energy:
In[2]:=
| CFFEnergyComponents |
Out[2]=
StretchEnergy,BendEnergy,TorsionEnergy,TwistEnergy,OutOfPlaneEnergy,NonbondEnergy,StretchStretchEnergy,StretchBendEnergy,BendBendEnergy,BendBendTorsionEnergy,OopOopEnergy,ConstraintEnergy,TotalEnergy,RootMeanSquaredGradient
0.345707/mol
kcal
th
0.895339/mol
kcal
th
0.121708/mol
kcal
th
0/mol
kcal
th
0/mol
kcal
th
2.54365/mol
kcal
th
-0.000855098/mol
kcal
th
0.0208365/mol
kcal
th
-0.0224637/mol
kcal
th
-0.0444723/mol
kcal
th
0/mol
kcal
th
0/mol
kcal
th
3.85945/mol
kcal
th
5.53636/(Åmol)
kcal
th
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