| # | Line 5 | Line 5 | |
|---|---|---|
| 5 | // many parameters (but not all) are derived from the TRAPPE force field | |
| 6 | // of Siepmann's group. | |
| 7 | ||
| 8 | + | begin BaseAtomTypes |
| 9 | + | //Name mass (amu) |
| 10 | + | O 15.9994 |
| 11 | + | H 1.0079 |
| 12 | + | M 0.0 |
| 13 | + | end BaseAtomTypes |
| 14 | ||
| 15 | < | begin BaseAtomTypes |
| 15 | > | begin AtomTypes |
| 16 | //Name mass (amu) | |
| 17 | < | O_TIP4P_FQ 15.9994 |
| 18 | < | H_TIP4P_FQ 1.0079 |
| 19 | < | M_TIP4P_FQ 0.0 |
| 20 | < | end BaseAtomTypes |
| 17 | > | O_TIP4P_FQ O |
| 18 | > | H_TIP4P_FQ H |
| 19 | > | M_TIP4P_FQ M |
| 20 | > | end AtomTypes |
| 21 | ||
| 22 | begin LennardJonesAtomTypes | |
| 23 | //Name epsilon sigma | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |