Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
RobertNachbar`ConsistentForceField`
CFFEnergy  |
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Details and Options
Examples
(6)
Basic Examples
(1)
▪
Generate the molecule butane in its default conformation:
In[1]:=
mol=Molecule["CCCC"];MoleculePlot3D[mol,ImageSizeTiny]
Out[1]=
▪
Compute the CFF energy:
In[2]:=
 | CFFEnergy |
Out[2]=
3.85945/mol
kcal
th
▪
Change the conformation:
In[3]:=
mol2=MoleculeModify[mol,{"SetTorsionAngle",{1,2,3,4}180}];MoleculePlot3D[mol2,ImageSizeTiny]
Out[3]=
Compute the CFF energy:
In[4]:=
| CFFEnergy |
Out[4]=
3.66205/mol
kcal
th
Options
(3)
Applications
(2)
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