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Commit 503fa8e5 authored by M.D. Driver's avatar M.D. Driver
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added example solvent file.

parent fd1e0e60
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<?xml version='1.0' encoding='UTF-8'?>
<phase:SolventList xmlns:cml="http://www.xml-cml.org/schema" xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema" xmlns:ssip="http://www-hunter.ch.cam.ac.uk/SSIP">
<phase:Solvent phase:solventID="water" phase:solventName="water" phase:numberOfMolecules="1">
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<ssip:SSIPList>
<ssip:SurfaceInformation numberOfPoints="1000">
<ssip:IsosurfaceDensity>0.002</ssip:IsosurfaceDensity>
<ssip:TotalSurfaceArea>10.0</ssip:TotalSurfaceArea>
<ssip:NegativeSurfaceArea>5.0</ssip:NegativeSurfaceArea>
<ssip:PositiveSurfaceArea>5.0</ssip:PositiveSurfaceArea>
</ssip:SurfaceInformation>
<ssip:SSIP x3="1.0" y3="0.0" z3="0.0" nearestAtomID="a1">2.8</ssip:SSIP>
<ssip:SSIP x3="1.0" y3="1.0" z3="1.0" nearestAtomID="a1">2.8</ssip:SSIP>
<ssip:SSIP x3="0.0" y3="1.0" z3="1.0" nearestAtomID="a1">-4.5</ssip:SSIP>
<ssip:SSIP x3="0.0" y3="1.0" z3="0.0" nearestAtomID="a1">-4.5</ssip:SSIP>
</ssip:SSIPList>
<phase:Concentration phase:units="MOLAR">55.350000</phase:Concentration>
</phase:Molecule>
</phase:Solvent>
</phase:SolventList>
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