Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
RobertNachbar`ConsistentForceField`
CFFThreeFoldTorsion |
| | |||||
|
| | ||||
|
| | ||||
Details and Options
Examples
(2)
Basic Examples
(1)
Make the molecule di-t-butylmethane:
In[1]:=
dtbm=Molecule["C(C(C)(C)C)C(C)(C)C"]//MoleculeModify[#,"ComputeAtomCoordinates"]&;MoleculePlot3D[%]
Out[1]=
Contents cannot be rendered at this time; please try again later or download this notebook for full functionality »
Compute a 3-fold torsional symmetry coordinate:
In[2]:=
| CFFThreeFoldTorsion |
Out[2]=
-166.967
°
Compute the torsion angle 6–1–2–3 to see the difference:
In[3]:=
| CFFTorsion |
Out[3]=
-167.6
°
Scope
(1)
 |
|
 |
|
""