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Adding DPD XML and json files from gmso #61

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Merged
erjank merged 1 commit into from
May 8, 2026
Merged

Adding DPD XML and json files from gmso #61

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10 changes: 10 additions & 0 deletions mupt/interfaces/gmso/HOOMDDPDForce.json
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Original file line number Diff line number Diff line change
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{
"name": "HOOMDDPDForce",
"expression": "A * (1-(r/r_cut)) - γ",
"independent_variables": "r",
"expected_parameters_dimensions": {
"A": "force",
"r_cut": "length",
"γ": "mass / length / time"
}
}
56 changes: 56 additions & 0 deletions mupt/interfaces/gmso/hoomd-dpd-hhp.xml
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Original file line number Diff line number Diff line change
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<ForceField version="0.0.1" name="HOOMD-DPD">
<FFMetaData combiningRule="lorentz">
<Units energy="kJ/mol" distance="nm" mass="amu" time="s" charge="coulomb"/>
</FFMetaData>
<AtomTypes>
<AtomType name="A" element="A" atomclass="A" mass="1.0" charge="0.0" definition="A" description="CG Bead">
</AtomType>
</AtomTypes>
<BondTypes expression="0.5 * k * (r-r_eq)**2">
<ParametersUnitDef parameter="r_eq" unit="nm"/>
<ParametersUnitDef parameter="k" unit="kJ/mol/(nm**2)"/>
<BondType name="HarmonicBondPotential" type1="A" type2="A">
<Parameters>
<Parameter name="r_eq" value="1.0"/>
<Parameter name="k" value="10"/>
</Parameters>
</BondType>
</BondTypes>
<AngleTypes expression="0.5 * k * (theta-theta_eq)**2">
<ParametersUnitDef parameter="theta_eq" unit="radians"/>
<ParametersUnitDef parameter="k" unit="kJ/mol/(radians**2)"/>
<AngleType name="HarmonicAnglePotential" type1="A" type2="A" type3="A">
<Parameters>
<Parameter name="theta_eq" value="1.0"/>
<Parameter name="k" value="10"/>
</Parameters>
</AngleType>
</AngleTypes>
<DihedralTypes expression="0.5 * k * (1 + d * cos(n*phi-phi_eq))">
<ParametersUnitDef parameter="phi_eq" unit="radians"/>
<ParametersUnitDef parameter="k" unit="kJ/mol"/>
<ParametersUnitDef parameter="d"/>
<ParametersUnitDef parameter="n"/>
<DihedralType name="HOOMDPeriodicDihedralPotential" type1="A" type2="A" type3="A" type4="A">
<Parameters>
<Parameter name="phi_eq" value="0"/>
<Parameter name="k" value="10"/>
<Parameter name="d" value="-1"/>
<Parameter name="n" value="3"/>
</Parameters>
</DihedralType>
</DihedralTypes>

<PairPotentialTypes expression="A * (1-(r/r_cut)) - γ">
<ParametersUnitDef parameter="A" unit="N"/>
<ParametersUnitDef parameter="r_cut" unit="nm"/>
<ParametersUnitDef parameter="γ" unit="amu/s"/>
<PairPotentialType name="HOOMDDPDForce" type1="A" type2="A">
<Parameters>
<Parameter name="A" value="40.0"/>
<Parameter name="r_cut" value="1.0"/>
<Parameter name="γ" value="8.0"/>
</Parameters>
</PairPotentialType>
</PairPotentialTypes>
</ForceField>
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