| 1 |
gezelter |
1390 |
! This is the forcefield file for all water models supported by OpenMD. |
| 2 |
gezelter |
2 |
! |
| 3 |
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| 4 |
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#AtomTypes |
| 5 |
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!Atom isDirectional isLJ isCharge mass (amu) epsilon (kcal/mol) sigma (Ang) q (e) |
| 6 |
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| 7 |
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SSD_E 1 1 0 18.0153 0.152 3.035 0.0 |
| 8 |
chrisfen |
446 |
SSD_RF 1 1 0 18.0153 0.152 3.019 0.0 |
| 9 |
gezelter |
2 |
SSD 1 1 0 18.0153 0.152 3.051 0.0 |
| 10 |
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SSD1 1 1 0 18.0153 0.152 3.016 0.0 |
| 11 |
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O_TIP3P 0 1 1 15.9994 0.1521 3.15061 -0.834 |
| 12 |
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O_TIP4P 0 1 0 15.9994 0.1550 3.15365 0.0 |
| 13 |
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O_TIP5P 0 1 0 15.9994 0.16 3.12 0.0 |
| 14 |
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O_SPCE 0 1 1 15.9994 0.15532 3.16549 -0.8476 |
| 15 |
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O_SPC 0 1 1 15.9994 0.15532 3.16549 -0.82 |
| 16 |
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H_TIP3P 0 0 1 1.0079 0.0 0.0 0.417 |
| 17 |
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H_TIP4P 0 0 1 1.0079 0.0 0.0 0.520 |
| 18 |
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H_TIP5P 0 0 1 1.0079 0.0 0.0 0.241 |
| 19 |
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H_SPCE 0 0 1 1.0079 0.0 0.0 0.4238 |
| 20 |
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H_SPC 0 0 1 1.0079 0.0 0.0 0.42 |
| 21 |
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EP_TIP4P 0 0 1 0.0 0.0 0.0 -1.040 |
| 22 |
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EP_TIP5P 0 0 1 0.0 0.0 0.0 -0.241 |
| 23 |
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| 24 |
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| 25 |
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#DirectionalTypes |
| 26 |
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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 |
| 27 |
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| 28 |
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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 |
| 29 |
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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 |
| 30 |
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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 |
| 31 |
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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 |
