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Manually revert pf6.xml back to original
1 parent 02b8abe commit e0b41ba

1 file changed

Lines changed: 8 additions & 10 deletions

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foyer/tests/files/pf6.xml

Lines changed: 8 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -2,10 +2,15 @@
22
<AtomTypes>
33
<Type name="P" class="P" element="P" mass="30.9738" def="P" desc="phosphorous"/>
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<Type name="F1" class="F1" element="F" mass="18.9984" def="FP([!%F1])([!%F1])([!%F1])([!%F1])F" desc="fluorine type 1"/>
5-
<Type name="F2" class="F2" element="F" mass="18.9984" def="FP([!%F1;!%F2])([!%F1;!%F2])([%F1])([%F1])F" desc="fluorine type 2" overrides="F1,F4"/>
6-
<Type name="F3" class="F3" element="F" mass="18.9984" def="FP([%F1,%F4])([%F1])([%F2])([%F2])F" desc="fluorine type 3" overrides="F1,F2,F4"/>
7-
<Type name="F4" class="F4" element="F" mass="18.9984" def="F" desc="fluorine type 4"/>
5+
<Type name="F2" class="F2" element="F" mass="18.9984" def="FP([!%F1;!%F2])([!%F1;!%F2])([%F1])([%F1])F" desc="fluorine type 2" overrides="F1"/>
6+
<Type name="F3" class="F3" element="F" mass="18.9984" def="FP([%F1])([%F1])([%F2])([%F2])F" desc="fluorine type 3" overrides="F1,F2"/>
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</AtomTypes>
8+
<NonbondedForce coulomb14scale="1.0" lj14scale="1.0">
9+
<Atom type="P" charge="0.442" sigma="0.3740" epsilon="0.962"/>
10+
<Atom type="F1" charge="-0.207" sigma="0.3118" epsilon="0.298"/>
11+
<Atom type="F2" charge="-0.207" sigma="0.3118" epsilon="0.298"/>
12+
<Atom type="F3" charge="-0.207" sigma="0.3118" epsilon="0.298"/>
13+
</NonbondedForce>
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<HarmonicBondForce>
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<Bond class1="P" class2="F1" length="0.16" k="3347.2"/>
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<Bond class1="P" class2="F2" length="0.16" k="3347.2"/>
@@ -19,11 +24,4 @@
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<Angle class1="F1" class2="P" class3="F3" angle="1.570796" k="1673.6"/>
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<Angle class1="F2" class2="P" class3="F3" angle="1.570796" k="1673.6"/>
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</HarmonicAngleForce>
22-
<NonbondedForce coulomb14scale="0.5" lj14scale="0.5">
23-
<Atom type="P" charge="0.442" sigma="0.3740" epsilon="0.962"/>
24-
<Atom type="F1" charge="-0.207" sigma="0.3118" epsilon="0.298"/>
25-
<Atom type="F2" charge="-0.207" sigma="0.3118" epsilon="0.298"/>
26-
<Atom type="F3" charge="-0.207" sigma="0.3118" epsilon="0.298"/>
27-
<Atom type="F4" charge="-0.207" sigma="0.3118" epsilon="0.298"/>
28-
</NonbondedForce>
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</ForceField>

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