| # | Line 44 | Line 44 | Kr 83.80 | |
|---|---|---|
| 44 | Cl 35.4527 | |
| 45 | Ar 39.948 | |
| 46 | Br 79.904 | |
| 47 | < | Kr 83.80 |
| 47 | > | Kr 83.80 |
| 48 | > | Cl- 35.4527 |
| 49 | > | Na+ 22.9898 |
| 50 | > | Na 22.9898 |
| 51 | end AtomTypes | |
| 52 | ||
| 53 | begin DirectionalAtomTypes | |
| # | Line 89 | Line 92 | Kr 0.32590340268 3.83 | |
| 92 | Cl 0.344781953445 3.35 | |
| 93 | Ar 0.238068461226 3.41 | |
| 94 | Br 0.511111921764 3.54 | |
| 95 | < | Kr 0.32590340268 3.83 |
| 95 | > | Kr 0.32590340268 3.83 |
| 96 | > | Cl- 0.1180 4.41724 |
| 97 | > | Na+ 0.002772 3.330445 |
| 98 | > | Na 0.002772 3.330445 |
| 99 | end LennardJonesAtomTypes | |
| 100 | ||
| 101 | begin ChargeAtomTypes | |
| # | Line 104 | Line 110 | Cl -1.0 | |
| 110 | H_SPC 0.42 | |
| 111 | EP_TIP4P -1.040 | |
| 112 | EP_TIP5P -0.241 | |
| 113 | < | Cl -1.0 |
| 113 | > | Cl- -1.0 |
| 114 | > | Na+ 1.0 |
| 115 | end ChargeAtomTypes | |
| 116 | ||
| 117 | begin MultipoleAtomTypes | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |