Created
March 2, 2020 22:40
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<ForceField> | |
<AtomTypes> | |
<Type name="CH3" class="CT" element="C" mass="12.01100" def="[C;X4](C)(H)(H)H" desc="alkane CH3" doi="10.1021/ja9621760"/> | |
<Type name="CH2" class="CT" element="C" mass="12.01100" def="[C;X4](C)(C)(H)H" desc="alkane CH2" doi="10.1021/ja9621760"/> | |
<Type name="CH" class="CT" element="C" mass="12.01100" def="[C;X4](C)(C)(C)H" desc="alkane CH" doi="10.1021/ja9621760"/> | |
<Type name="CH4" class="CT" element="C" mass="12.01100" def="[C;X4](H)(H)(H)H" desc="alkane CH4" doi="10.1021/ja9621760"/> | |
<Type name="C" class="CT" element="C" mass="12.01100" def="[C;X4](C)(C)(C)C" desc="alkane C" doi="10.1021/ja9621760"/> | |
<Type name="HC" class="HC" element="H" mass="1.00800" def="H[C;X4]" desc="alkane H" doi="10.1021/ja9621760"/> | |
</AtomTypes> | |
<HarmonicBondForce> | |
<Bond class1="CT" class2="CT" length="0.1529" k="224262.4"/> | |
<Bond class1="CT" class2="HC" length="0.109" k="284512.0"/> | |
</HarmonicBondForce> | |
<HarmonicAngleForce> | |
<Angle class1="CT" class2="CT" class3="HC" angle="1.91113553093" k="292.88"/> | |
<Angle class1="C*" class2="CT" class3="HC" angle="1.91113553093" k="292.88"/> | |
<Angle class1="CT" class2="CT" class3="CT" angle="1.966986067" k="488.273"/> | |
<Angle class1="HC" class2="CT" class3="HC" angle="1.88146493365" k="276.144"/> | |
</HarmonicAngleForce> | |
<PeriodicTorsionForce> | |
<Proper class1="CT" class2="CT" class3="CT" class4="HC" periodicity1="3" phase1="0" k1="0.6276"/> | |
<Proper class1="HC" class2="CT" class3="CT" class4="HC" periodicity1="3" phase1="0" k1="0.6276"/> | |
<Proper class1="CT" class2="CT" class3="CT" class4="CT" periodicity1="1" phase1="0" k1="3.64" | |
periodicity2="2" phase2="3.14159265359" k2="0.328" | |
periodicity3="3" phase3="0" k3="0.584"/> | |
</PeriodicTorsionForce> | |
<NonbondedForce coulomb14scale="0.5" lj14scale="0.5"> | |
<Atom type="CH3" charge="-0.18" sigma="0.35" epsilon="0.276144"/> | |
<Atom type="CH2" charge="-0.12" sigma="0.35" epsilon="0.276144"/> | |
<Atom type="CH" charge="-0.06" sigma="0.35" epsilon="0.276144"/> | |
<Atom type="CH4" charge="-0.24" sigma="0.35" epsilon="0.276144"/> | |
<Atom type="C" charge="0.0" sigma="0.35" epsilon="0.276144"/> | |
<Atom type="HC" charge="0.06" sigma="0.25" epsilon="0.12552"/> | |
</NonbondedForce> | |
</ForceField> |
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