"wrappers/python/vscode:/vscode.git/clone" did not exist on "ff0cdcebdf2a9e71a92219e77342ed2d37e9f22c"
Commit cbda8087 authored by Lee-Ping's avatar Lee-Ping
Browse files

Added tip3p-fb and tip4p-fb parameter files.

parent 14fb3330
<ForceField>
<Info>
<Reference>Lee-Ping Wang, Todd J. Martinez and Vijay S. Pande. Building force fields - an automatic, systematic and reproducible approach. Journal of Physical Chemistry Letters, ASAP, 2014. DOI: 10.1021/jz500737m.</Reference>
</Info>
<AtomTypes>
<Type name="tip3p-fb-O" class="OW" element="O" mass="15.99943"/>
<Type name="tip3p-fb-H" class="HW" element="H" mass="1.007947"/>
</AtomTypes>
<Residues>
<Residue name="HOH">
<Atom name="O" type="tip3p-fb-O"/>
<Atom name="H1" type="tip3p-fb-H"/>
<Atom name="H2" type="tip3p-fb-H"/>
<Bond from="0" to="1"/>
<Bond from="0" to="2"/>
</Residue>
</Residues>
<HarmonicBondForce>
<Bond class1="OW" class2="HW" length="0.101181082494" k="462750.4"/>
</HarmonicBondForce>
<HarmonicAngleForce>
<Angle class1="HW" class2="OW" class3="HW" angle="1.88754640288" k="836.8"/>
</HarmonicAngleForce>
<NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
<Atom type="tip3p-fb-O" charge="-0.848448690103" sigma="0.317796456355" epsilon="0.652143528104" />
<Atom type="tip3p-fb-H" charge="0.4242243450515" sigma="1" epsilon="0" />
</NonbondedForce>
</ForceField>
<ForceField>
<Info>
<Reference>Lee-Ping Wang, Todd J. Martinez and Vijay S. Pande. Building force fields - an automatic, systematic and reproducible approach. Journal of Physical Chemistry Letters, ASAP, 2014. DOI: 10.1021/jz500737m.</Reference>
</Info>
<AtomTypes>
<Type name="tip4p-fb-O" class="OW" element="O" mass="15.99943"/>
<Type name="tip4p-fb-H" class="HW" element="H" mass="1.007947"/>
<Type name="tip4p-fb-M" class="MW" mass="0"/>
</AtomTypes>
<Residues>
<Residue name="HOH">
<Atom name="O" type="tip4p-fb-O"/>
<Atom name="H1" type="tip4p-fb-H"/>
<Atom name="H2" type="tip4p-fb-H"/>
<Atom name="M" type="tip4p-fb-M"/>
<VirtualSite type="average3" index="3" atom1="0" atom2="1" atom3="2" weight1="8.203146574531e-01" weight2="8.984267127345e-02" weight3="8.984267127345e-02" />
<Bond from="0" to="1"/>
<Bond from="0" to="2"/>
</Residue>
</Residues>
<HarmonicBondForce>
<Bond class1="OW" class2="HW" length="0.09572" k="462750.4"/>
</HarmonicBondForce>
<HarmonicAngleForce>
<Angle class1="HW" class2="OW" class3="HW" angle="1.82421813418" k="836.8"/>
</HarmonicAngleForce>
<NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
<Atom type="tip4p-fb-O" charge="0" sigma="3.165552430462e-01" epsilon="7.492790213533e-01" />
<Atom type="tip4p-fb-H" charge="5.258681106763e-01" sigma="1" epsilon="0" />
<Atom type="tip4p-fb-M" charge="-1.0517362213526e+00" sigma="1" epsilon="0" />
</NonbondedForce>
</ForceField>
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment