|
2 | 2 | <AtomTypes> |
3 | 3 | <Type name="P" class="P" element="P" mass="30.9738" def="P" desc="phosphorous"/> |
4 | 4 | <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"/> |
8 | 7 | </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> |
9 | 14 | <HarmonicBondForce> |
10 | 15 | <Bond class1="P" class2="F1" length="0.16" k="3347.2"/> |
11 | 16 | <Bond class1="P" class2="F2" length="0.16" k="3347.2"/> |
|
19 | 24 | <Angle class1="F1" class2="P" class3="F3" angle="1.570796" k="1673.6"/> |
20 | 25 | <Angle class1="F2" class2="P" class3="F3" angle="1.570796" k="1673.6"/> |
21 | 26 | </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> |
29 | 27 | </ForceField> |
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