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@leelasd leelasd/anilin.xml
Created Feb 7, 2016

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Aniline OPLS-AA forcefield file for simulating Aniline in Water
<ForceField>
<AtomTypes>
<Type name="opls_145" class="CA" element="C" mass="12.011000" />
<Type name="opls_146" class="HA" element="H" mass="1.008000" />
<Type name="opls_900" class="NT" element="N" mass="14.007000" />
<Type name="opls_916" class="CA" element="C" mass="12.011000" />
<Type name="opls_909" class="H" element="H" mass="1.008000" />
</AtomTypes>
<HarmonicBondForce>
<Bond class1="CA" class2="CA" length="0.140" k="392459.20"/>
<Bond class1="NT" class2="CA" length="0.134" k="402500.80"/>
<Bond class1="HA" class2="CA" length="0.108" k="307105.60"/>
<Bond class1="H" class2="NT" length="0.101" k="363171.20"/>
</HarmonicBondForce>
<Residues>
<Residue name="UNK">
<Atom name="C00" type="opls_916" />
<Atom name="C01" type="opls_145" />
<Atom name="C02" type="opls_145" />
<Atom name="C03" type="opls_145" />
<Atom name="C04" type="opls_145" />
<Atom name="C05" type="opls_145" />
<Atom name="N06" type="opls_900" />
<Atom name="H07" type="opls_146" />
<Atom name="H08" type="opls_146" />
<Atom name="H09" type="opls_146" />
<Atom name="H0A" type="opls_146" />
<Atom name="H0B" type="opls_146" />
<Atom name="H0C" type="opls_909" />
<Atom name="H0D" type="opls_909" />
<Bond from="0" to="1"/>
<Bond from="0" to="2"/>
<Bond from="1" to="3"/>
<Bond from="2" to="4"/>
<Bond from="3" to="5"/>
<Bond from="0" to="6"/>
<Bond from="1" to="7"/>
<Bond from="2" to="8"/>
<Bond from="3" to="9"/>
<Bond from="4" to="10"/>
<Bond from="5" to="11"/>
<Bond from="6" to="12"/>
<Bond from="6" to="13"/>
<Bond from="5" to="4"/>
</Residue>
</Residues>
<HarmonicAngleForce>
<Angle class1="CA" class2="CA" class3="CA" angle="2.0944" k="527.18"/>
<Angle class1="CA" class2="CA" class3="NT" angle="2.0944" k="585.76"/>
<Angle class1="CA" class2="CA" class3="HA" angle="2.0944" k="292.88"/>
<Angle class1="CA" class2="NT" class3="H" angle="2.0246" k="292.88"/>
<Angle class1="NT" class2="CA" class3="CA" angle="2.0944" k="585.76"/>
<Angle class1="HA" class2="CA" class3="CA" angle="2.0944" k="292.88"/>
<Angle class1="H" class2="NT" class3="H" angle="1.8570" k="364.84"/>
</HarmonicAngleForce>
<PeriodicTorsionForce>
<Proper class1="CA" class2="CA" class3="CA" class4="HA" k1="0.0000" k2="15.1670" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
<Improper class1="CA" class2="HA" class3="CA" class4="CA" k1="0.0000" k2="10.4600" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
<Proper class1="H" class2="NT" class3="CA" class4="CA" k1="0.0000" k2="4.2468" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
<Proper class1="CA" class2="CA" class3="CA" class4="NT" k1="0.0000" k2="15.1670" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
<Proper class1="HA" class2="CA" class3="CA" class4="CA" k1="0.0000" k2="15.1670" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
<Proper class1="HA" class2="CA" class3="CA" class4="HA" k1="0.0000" k2="15.1670" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
<Improper class1="CA" class2="NT" class3="CA" class4="CA" k1="0.0000" k2="10.4600" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
<Proper class1="CA" class2="CA" class3="CA" class4="CA" k1="0.0000" k2="15.1670" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
<Proper class1="HA" class2="CA" class3="CA" class4="NT" k1="0.0000" k2="15.1670" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
<Improper class1="NT" class2="H" class3="CA" class4="H" k1="0.0000" k2="0.0000" k3="0.0000" k4="0.0000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00000" phase2="3.14159" phase3="0.00000" phase4="3.14159"/>
</PeriodicTorsionForce>
<NonbondedForce coulomb14scale="0.5" lj14scale="0.5">
<Atom type="opls_145" charge="-0.1150" sigma="0.3550" epsilon="0.2929" />
<Atom type="opls_146" charge="0.1150" sigma="0.2420" epsilon="0.1255" />
<Atom type="opls_916" charge="0.1800" sigma="0.3550" epsilon="0.2929" />
<Atom type="opls_909" charge="0.3600" sigma="0.0000" epsilon="0.0000" />
<Atom type="opls_900" charge="-0.9000" sigma="0.3300" epsilon="0.7113" />
</NonbondedForce>
</ForceField>
@julieborah66

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commented Jan 10, 2018

What is the reference to the force field of aniline ? Any paper from where you have noted down?

@leelasd

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Owner Author

commented Oct 18, 2018

Hi This is OPLS-AA FF from Jorgensen group. Please look at LigParGen server for references

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