Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
RobertNachbar`ConsistentForceField`
CFFEnergyReport |
| | |||||
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 CFF energy report:
In[2]:=
| CFFEnergyReport |
Out[2]=
Type | Energy (kcal/mol) |
Stretch | 0.345707 |
Bend | 0.895339 |
Torsion | 0.121708 |
Twist | 0 |
Out-of-Plane | 0 |
Nonbond | 2.54365 |
Stretch-stretch | -0.000855098 |
Stretch-bend | 0.0208365 |
Bend-bend | -0.0224637 |
Bend-bend-twist | -0.0444723 |
Oop-oop | 0 |
Constraint | 0 |
Total | 3.85945 |
RMS Gradient (kcal/mol/Å) | 5.53636 |
 |
|
 |
|
""