Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
RobertNachbar`ConsistentForceField`
CFFOptimizeGeometry  |
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Details and Options
Examples
(5)
Basic Examples
(1)
Generate the molecule butane in its default conformation:
In[1]:=
mol=Molecule["CCCC"];MoleculePlot3D[mol,ImageSizeTiny]
Out[1]=
Optimize the geometry to minimize the energy:
In[2]:=
molOpt=
[mol];MoleculePlot3D[molOpt,ImageSizeTiny]
 | CFFOptimizeGeometry |
Out[2]=
Compute the energy before and after:
In[3]:=
 | CFFEnergy |
Out[3]=
,
3.85945/mol
kcal
th
2.64685/mol
kcal
th
Compute the gradient norm of the energy before and after:
In[4]:=
Norm@*
/@{mol,molOpt}
 | CFFGradient |
Out[4]=
,
35.8797/(Åmol)
kcal
th
1.75107×/(Åmol)
-7
10
kcal
th
Options
(3)
Applications
(1)
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