Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
RobertNachbar`ConsistentForceField`
CFFParameterize  |
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Details and Options
Examples
(6)
Basic Examples
(1)
Parameterize the molecule ethylene:
In[1]:=
mol=
[Molecule["C=C"]]
 | CFFParameterize |
Out[1]=
Atoms{C,C,H,H,H,H},Stretch{{{1,2},1309.9,1.333},{{1,3},723.,1.089},{{1,4},723.,1.089},{{2,5},723.,1.089},{{2,6},723.,1.089}},Bend{{{2,1,3},67.5,2.11534},{{2,1,4},67.5,2.11534},{{3,1,4},66.7,2.05251},{{1,2,5},67.5,2.11534},{{1,2,6},67.5,2.11534},{{5,2,6},66.7,2.05251}},Torsion{},Twist{{{{3,4},1,2,{6,5}},37.9}},OutOfPlane{{{1,2,3,4},22.9},{{2,1,5,6},22.9}},Nonbond{{{3,5},0.00410881,3.632},{{3,6},0.00410881,3.632},{{4,5},0.00410881,3.632},{{4,6},0.00410881,3.632}},StretchStretch{},StretchBend{{{1,2,5},38.4,1.333,2.11534},{{1,2,6},38.4,1.333,2.11534},{{2,1,3},38.4,1.333,2.11534},{{2,1,4},38.4,1.333,2.11534}},BendBend{{{1,2,5,6},-7.9,2.11534,2.11534},{{2,1,3,4},-7.9,2.11534,2.11534}},BendBendTwist{{{3,1,2,6},-10.,2.11534,2.11534},{{3,1,2,5},-10.,2.11534,2.11534},{{4,1,2,6},-10.,2.11534,2.11534},{{4,1,2,5},-10.,2.11534,2.11534}},OopOop{{{{3,4},1,2,{6,5}},3.31}},Constraint{}
Options
(5)
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