TremoloWaterExample: singleh2o.data
| File singleh2o.data, 363 bytes (added by , 14 years ago) |
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| 1 | # ATOMDATA Id name resName resSeq x=3 charge type neighbors=2 |
| 2 | # INPUTCONV shift 6.25 6.25 6.25 |
| 3 | # INPUTCONV periodic 1 |
| 4 | # INPUTCONV temp 0.55 |
| 5 | # OUTPUTCONV shift -6.25 -6.25 -6.25 |
| 6 | 1 OH2 TIP3 1 1.583 1.785 1.480 -0.8340 OT 2 3 |
| 7 | 2 H1 TIP3 1 1.186 1.643 2.213 0.4170 HT 1 0 |
| 8 | 3 H2 TIP3 1 2.642 1.896 1.730 0.4170 HT 1 0 |
