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MoleculeComplex

Guides

  • MoleculeComplex

Symbols

  • Packmol
  • FindCoordinationBonds
  • FindHydrogenBonds
  • MakeMolecule3D
  • MoleculeComplexAngle
  • MoleculeComplexAppend
  • MoleculeComplexDelete
  • MoleculeComplexDistance
  • MoleculeComplexEnergy
  • MoleculeComplexJoin
  • MoleculeComplex
  • MoleculeComplexOptimizeGeometry
  • MoleculeComplexPart
  • MoleculeComplexPlot3D
  • MoleculeComplexPosition
  • MoleculeComplexQ
  • MoleculeComplexToMolecule
  • Packmol
  • RandomRotationTransform
  • $MoleculeComplexVersion
RobertNachbar`MoleculeComplex`
MoleculeComplexPart
​
MoleculeComplexPart
[mc,id]
returns the molecule with key
id
in the molecule complex
mc
.
​
​
MoleculeComplexPart
[mc,{
id
1
,
id
2
,…}]
returns a molecule complex of several molecules.
​
Details and Options

Examples  
(1)
Basic Examples  
(1)
Define a trimer of water, ammonia, and methane:
In[1]:=
trimer=MoleculeComplex
Molecules: 3
Atoms: 12
;
In[2]:=
MoleculeComplexPlot3D
[%]
Out[2]=
Get the molecule with ID 2:
In[3]:=
MoleculeComplexPart
[trimer,2]
Out[3]=
Molecule
Formula: N
H
3
Atoms: 4 Bonds: 3

The wrapper
Key
can be used:
In[4]:=
MoleculeComplexPart
[trimer,Key[2]]
Out[4]=
Molecule
Formula: N
H
3
Atoms: 4 Bonds: 3

Get the molecules with IDs 1 and 3:
In[5]:=
MoleculeComplexPart
[trimer,{1,3}]
Out[5]=
MoleculeComplex
Molecules: 2
Atoms: 8

SeeAlso
Part
RelatedGuides
▪
MoleculeComplex
""

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