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forcefield_template.xml
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forcefield_template.xml
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<ForceField>
<AtomTypes>
<Type name="opls_135" class="CT" element="C" mass="12.01100" def="[C;X4](H)(H)(H)C" desc="alkane CH3"/>
<Type name="opls_136" class="CT" element="C" mass="12.01100" def="O" desc="alkane CH2"/>
<Type name="opls_137" class="CT" element="C" mass="12.01100" def="O" desc="alkane CH"/>
<Type name="opls_138" class="CT" element="C" mass="12.01100" def="O" desc="alkane CH4"/>
<Type name="opls_139" class="CT" element="C" mass="12.01100" def="O" desc="alkane C"/>
<Type name="opls_140" class="HC" element="H" mass="1.00800" def="H[C;X4]" desc="alkane H"/>
<Type name="opls_142" class="CM" element="C" mass="12.01100" def="[C;X3](H)(C)C" desc="alkene C (RH-C=)"/>
<Type name="opls_143" class="CM" element="C" mass="12.01100" def="O" desc="alkene C (H2-C=)"/>
<Type name="opls_144" class="HC" element="H" mass="1.00800" def="H[C;X3]" desc="alkene H"/>
<Type name="opls_145" class="CA" element="C" mass="12.01100" def="O" desc="benzene C"/>
<Type name="opls_146" class="HA" element="H" mass="1.00800" def="O" desc="benzene H"/>
</AtomTypes>
<!-- Shown below are example entries for force field parameters.
Please refer to the OpenMM .xml specs for more info:
http://docs.openmm.org/7.0.0/userguide/application.html#writing-the-xml-file
<NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
<Atom type="opls_135" charge="-0.4157" sigma="0.324999852378" epsilon="0.71128"/>
</NonbondedForce>
<HarmonicBondForce>
<Bond class1="CT" class2="CT" length="0.14" k="392459.1999999999"/>
<Bond class1="CT" class2="HC" length="0.10800000000000001" k="307105.59999999986"/>
</HarmonicBondForce>
<HarmonicAngleForce>
<Angle class1="CT" class2="CT" class3="HC" angle="2.09439510239" k="669.44"/>
</HarmonicAngleForce>
<PeriodicTorsionForce>
<Proper class1="CT" class2="CT" class3="CT" class4="HC" periodicity1="2" phase1="3.14159265359" k1="15.167"/>
<Improper class1="CT" class2="CT" class3="CT" class4="CT" periodicity1="2" phase1="3.14159265359" k1="4.6024"/>
</PeriodicTorsionForce>
-->
</ForceField>