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Merge pull request #77 from openforcefield/update-water-vdw
Use vdWHandler 0.4 in water models and scripts
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| Original file line number | Diff line number | Diff line change |
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@@ -5,5 +5,5 @@ dependencies: | |
| - python | ||
| - pip | ||
| - pytest | ||
| - openff-toolkit | ||
| - openff-toolkit >=0.14.3 | ||
| - openmmforcefields | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,34 @@ | ||
| <?xml version="1.0" encoding="utf-8"?> | ||
| <SMIRNOFF version="0.3" aromaticity_model="OEAroModel_MDL"> | ||
| <vdW version="0.4" potential="Lennard-Jones-12-6" combining_rules="Lorentz-Berthelot" scale12="0.0" scale13="0.0" scale14="0.5" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="1.0 * angstrom ** 1" periodic_method="cutoff" nonperiodic_method="no-cutoff"> | ||
| <Atom smirks="[#1]-[#8X2H2+0:1]-[#1]" epsilon="0.1521 * kilocalorie_per_mole ** 1" id="n-tip3p-O" sigma="3.1507 * angstrom ** 1"></Atom> | ||
| <Atom smirks="[#1:1]-[#8X2H2+0]-[#1]" epsilon="0.0 * kilocalorie_per_mole ** 1" id="n-tip3p-H" sigma="1.0 * nanometer ** 1"></Atom> | ||
| <Atom smirks="[#3X0+1:1]" epsilon="0.0279896 * kilocalorie_per_mole ** 1" rmin_half="1.025 * angstrom ** 1"></Atom> | ||
| <Atom smirks="[#11X0+1:1]" epsilon="0.0874393 * kilocalorie_per_mole ** 1" rmin_half="1.369 * angstrom ** 1"></Atom> | ||
| <Atom smirks="[#19X0+1:1]" epsilon="0.1936829 * kilocalorie_per_mole ** 1" rmin_half="1.705 * angstrom ** 1"></Atom> | ||
| <Atom smirks="[#37X0+1:1]" epsilon="0.3278219 * kilocalorie_per_mole ** 1" rmin_half="1.813 * angstrom ** 1"></Atom> | ||
| <Atom smirks="[#55X0+1:1]" epsilon="0.4065394 * kilocalorie_per_mole ** 1" rmin_half="1.976 * angstrom ** 1"></Atom> | ||
| <Atom smirks="[#9X0-1:1]" epsilon="0.003364 * kilocalorie_per_mole ** 1" rmin_half="2.303 * angstrom ** 1"></Atom> | ||
| <Atom smirks="[#17X0-1:1]" epsilon="0.035591 * kilocalorie_per_mole ** 1" rmin_half="2.513 * angstrom ** 1"></Atom> | ||
| <Atom smirks="[#35X0-1:1]" epsilon="0.0586554 * kilocalorie_per_mole ** 1" rmin_half="2.608 * angstrom ** 1"></Atom> | ||
| <Atom smirks="[#53X0-1:1]" epsilon="0.0536816 * kilocalorie_per_mole ** 1" rmin_half="2.86 * angstrom ** 1"></Atom> | ||
| </vdW> | ||
| <LibraryCharges version="0.3"> | ||
| <LibraryCharge smirks="[#1]-[#8X2H2+0:1]-[#1]" charge1="-0.834 * elementary_charge ** 1" id="q-tip3p-O"></LibraryCharge> | ||
| <LibraryCharge smirks="[#1:1]-[#8X2H2+0]-[#1]" charge1="0.417 * elementary_charge ** 1" id="q-tip3p-H"></LibraryCharge> | ||
| <LibraryCharge smirks="[#3X0+1:1]" charge1="1 * elementary_charge ** 1"></LibraryCharge> | ||
| <LibraryCharge smirks="[#11X0+1:1]" charge1="1 * elementary_charge ** 1"></LibraryCharge> | ||
| <LibraryCharge smirks="[#19X0+1:1]" charge1="1 * elementary_charge ** 1"></LibraryCharge> | ||
| <LibraryCharge smirks="[#37X0+1:1]" charge1="1 * elementary_charge ** 1"></LibraryCharge> | ||
| <LibraryCharge smirks="[#55X0+1:1]" charge1="1 * elementary_charge ** 1"></LibraryCharge> | ||
| <LibraryCharge smirks="[#9X0-1:1]" charge1="-1 * elementary_charge ** 1"></LibraryCharge> | ||
| <LibraryCharge smirks="[#17X0-1:1]" charge1="-1 * elementary_charge ** 1"></LibraryCharge> | ||
| <LibraryCharge smirks="[#35X0-1:1]" charge1="-1 * elementary_charge ** 1"></LibraryCharge> | ||
| <LibraryCharge smirks="[#53X0-1:1]" charge1="-1 * elementary_charge ** 1"></LibraryCharge> | ||
| </LibraryCharges> | ||
| <Electrostatics version="0.4" scale12="0.0" scale13="0.0" scale14="0.8333333333" scale15="1.0" cutoff="9.0 * angstrom ** 1" switch_width="0.0 * angstrom ** 1" periodic_potential="Ewald3D-ConductingBoundary" nonperiodic_potential="Coulomb" exception_potential="Coulomb"></Electrostatics> | ||
| <Constraints version="0.3"> | ||
| <Constraint smirks="[#1:1]-[#8X2H2+0:2]-[#1]" id="c-tip3p-H-O" distance="0.9572 * angstrom ** 1"></Constraint> | ||
| <Constraint smirks="[#1:1]-[#8X2H2+0]-[#1:2]" id="c-tip3p-H-O-H" distance="1.5139006545247014 * angstrom ** 1"></Constraint> | ||
| </Constraints> | ||
| </SMIRNOFF> |
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