Wolfram Language Paclet Repository

Community-contributed installable additions to the Wolfram Language

Primary Navigation

    • Cloud & Deployment
    • Core Language & Structure
    • Data Manipulation & Analysis
    • Engineering Data & Computation
    • External Interfaces & Connections
    • Financial Data & Computation
    • Geographic Data & Computation
    • Geometry
    • Graphs & Networks
    • Higher Mathematical Computation
    • Images
    • Knowledge Representation & Natural Language
    • Machine Learning
    • Notebook Documents & Presentation
    • Scientific and Medical Data & Computation
    • Social, Cultural & Linguistic Data
    • Strings & Text
    • Symbolic & Numeric Computation
    • System Operation & Setup
    • Time-Related Computation
    • User Interface Construction
    • Visualization & Graphics
    • Random Paclet
    • Alphabetical List
  • Using Paclets
    • Get Started
    • Download Definition Notebook
  • Learn More about Wolfram Language

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`
MoleculeComplexAppend
​
MoleculeComplexAppend
[mc,mol]
appends molecule
mol
to the molecule complex
mc
; a numeric key is assigned
​
​
MoleculeComplexAppend
[mc,{
mol
1
,
mol
2
,…}]
appends several molecules and assigns numeric keys
​
​
MoleculeComplexAppend
[mc,keymol]
appends molecule
mol
to the molecule complex
mc
using
key
​
​
MoleculeComplexAppend
[mc,
key
1

mol
1
,
key
2

mol
2
,…]
appends several molecules using the given keys
​
Details and Options

Examples  
(2)
Basic Examples  
(1)
Define the water dimer:
In[1]:=
waterDimer=MoleculeComplex
Molecules: 2
Atoms: 6
;
In[2]:=
MoleculeComplexPlot3D
[waterDimer]
Out[2]=
Append a water molecule to make a trimer:
In[3]:=
waterTrimer=
MoleculeComplexAppend
waterDimer,MoleculeModifyMolecule
water
CHEMICAL
,{"TransformAtomCoordinates",TranslationTransform[{6,0,0}]}
Out[3]=
MoleculeComplex
Molecules: 3
Atoms: 9

In[4]:=
MoleculeComplexPlot3D
[waterTrimer]
Out[4]=
Append a molecule providing a key:
In[5]:=
MoleculeComplexAppend
[waterDimer,"ion"MoleculeModify[Molecule["[Na+]"],{"TransformAtomCoordinates",TranslationTransform[{6,0,0}]}]]
Out[5]=
MoleculeComplex
Molecules: 3
Atoms: 7

In[6]:=
MoleculeComplexPlot3D
[%,"MoleculeLabels"Automatic]
Out[6]=
Scope  
(1)

SeeAlso
MoleculeModify
RelatedGuides
▪
MoleculeComplex
""

© 2025 Wolfram. All rights reserved.

  • Legal & Privacy Policy
  • Contact Us
  • WolframAlpha.com
  • WolframCloud.com