Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
RobertNachbar`MoleculeComplex`
FindHydrogenBonds  |
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Details and Options
Examples
(3)
Basic Examples
(2)
Define the molecule 3-hydroxypropanoic acid:
In[1]:=
hpa=Molecule
;
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In[2]:=
MoleculePlot3D[hpa,AtomLabels"AtomIndex"]
Out[2]=
Find the hydrogen bonds in the molecule:
In[3]:=
 | FindHydrogenBonds |
Out[3]=
{{7,6}}
Define the dimer of 3-hydroxypropanoic acid:
In[1]:=
hpaDimer=MoleculeComplex
;
 |
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Find the hydrogen bonds in the dimer:
In[2]:=
hBonds=
[hpaDimer]
 | FindHydrogenBonds |
Out[2]=
{{{1,7},{1,6}},{{1,12},{2,5}},{{2,7},{2,6}},{{2,12},{1,5}}}
Display the hydrogen bonds:
In[3]:=
| MoleculeComplexPlot3D |
Out[3]=
Compute the hydrogen bond distances:
In[4]:=
| MoleculeComplexDistance |
Out[4]=
,,,
2.06966
Å
1.62801
Å
2.06966
Å
1.62801
Å
Scope
(1)
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