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chrisfen |
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! This is the forcefield file for all water models supported by OOPSE. |
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#AtomTypes |
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!Atom isDirectional isLJ isCharge mass (amu) epsilon (kcal/mol) sigma (Ang) q (e) |
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SSD_E 1 1 0 18.0153 0.152 3.035 0.0 |
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SSD_RF 1 1 0 18.0153 0.152 3.019 0.0 |
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SSD 1 1 0 18.0153 0.152 3.051 0.0 |
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SSD1 1 1 0 18.0153 0.152 3.016 0.0 |
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O_TIP3P 0 1 1 15.9994 0.1521 3.15061 -0.834 |
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O_TIP4P 0 1 0 15.9994 0.1550 3.15365 0.0 |
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O_TIP5P 0 1 0 15.9994 0.16 3.12 0.0 |
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O_SPCE 0 1 1 15.9994 0.15532 3.16549 -0.8476 |
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H_TIP3P 0 0 1 1.0079 0.0 0.0 0.417 |
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H_TIP4P 0 0 1 1.0079 0.0 0.0 0.520 |
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H_TIP5P 0 0 1 1.0079 0.0 0.0 0.241 |
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H_SPCE 0 0 1 1.0079 0.0 0.0 0.4238 |
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EP_TIP4P 0 0 1 0.0 0.0 0.0 -1.040 |
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EP_TIP5P 0 0 1 0.0 0.0 0.0 -0.241 |
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#DirectionalTypes |
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!Atom isDipole isSticky I_xx (amu*Ang^2) I_yy I_zz dipole (Debye) w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
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SSD_E 1 1 1.7696 0.6145 1.1550 2.42 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
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SSD_RF 1 1 1.7696 0.6145 1.1550 2.48 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
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SSD 1 1 1.7696 0.6145 1.1550 2.35 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 |
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SSD1 1 1 1.7696 0.6145 1.1550 2.35 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0 |
