Created
February 7, 2016 19:58
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Aniline OPLS-AA forcefield file for simulating Aniline in Water
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<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> |
Hi This is OPLS-AA FF from Jorgensen group. Please look at LigParGen server for references
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What is the reference to the force field of aniline ? Any paper from where you have noted down?