Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
RobertNachbar`MoleculeComplex`
MoleculeComplexPosition  |
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Examples
(1)
Basic Examples
(1)
Define a trimer of water, ammonia, and methane:
In[1]:=
trimer=
Molecule
,MoleculeModifyMolecule
,{"TransformAtomCoordinates",TranslationTransform[{3,0,0}]},MoleculeModifyMolecule
,{"TransformAtomCoordinates",TranslationTransform[{6,0,0}]}
 | MoleculeComplex |
water | CHEMICAL |
ammonia | CHEMICAL |
methane | CHEMICAL |
Out[1]=
MoleculeComplex
 |
|
In[2]:=
 | MoleculeComplexPlot3D |
Out[2]=
Find the position of molecules that contain a nitrogen atom:
In[3]:=
| MoleculeComplexPosition |
Out[3]=
{Key[2]}
Find the position of molecules that are more than 4Å from the methane molecule:
In[4]:=
With{methaneCOM=trimer[{"CentersOfMass",3}]},
[trimer,mol_/;EuclideanDistance[mol["CenterOfMass"],methaneCOM]>Quantity[4,"Angstroms"]]
 | MoleculeComplexPosition |
Out[4]=
{Key[1]}
 |
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 |
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""