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| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
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| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
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| 283 | ············<td·align="right"> | 283 | ············<td·align="right"> |
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| 368 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 368 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 369 | ············<td·align="right"> | 369 | ············<td·align="right"> |
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| 342 | ············<td·align="right"> | 342 | ············<td·align="right"> |
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| 832 | ············<td·align="right"> | 832 | ············<td·align="right"> |
| 833 | ···············(Last·update: | 833 | ···············(Last·update: |
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| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
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| 239 | ············<td·align="right"> | 239 | ············<td·align="right"> |
| 240 | ···············(Last·update: | 240 | ···············(Last·update: |
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| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
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| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ···············2.8.2020) | 135 | ···············6.9.2021) |
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| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
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| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
| 383 | ···············(Last·update: | 383 | ···············(Last·update: |
| 384 | ···············2.8.2020) | 384 | ···············6.9.2021) |
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| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ···············2.8.2020) | 102 | ···············6.9.2021) |
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| 549 | ············<td·align="right"> | 549 | ············<td·align="right"> |
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| 1605 | ············<td·align="right"> | 1605 | ············<td·align="right"> |
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| 494 | ············<td·align="right"> | 494 | ············<td·align="right"> |
| 495 | ···············(Last·update: | 495 | ···············(Last·update: |
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| 505 | ············<td·align="right"> | 505 | ············<td·align="right"> |
| 506 | ···············(Last·update: | 506 | ···············(Last·update: |
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| 712 | ············<td·align="right"> | 712 | ············<td·align="right"> |
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| 193 | ············<td·align="right"> | 193 | ············<td·align="right"> |
| 194 | ···············(Last·update: | 194 | ···············(Last·update: |
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| 314 | ············<td·align="right"> | 314 | ············<td·align="right"> |
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| 263 | ············<td·align="right"> | 263 | ············<td·align="right"> |
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| 285 | ············<td·align="right"> | 285 | ············<td·align="right"> |
| 286 | ···············(Last·update: | 286 | ···············(Last·update: |
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| 220 | ············<td·align="right"> | 220 | ············<td·align="right"> |
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| 296 | ············<td·align="right"> | 296 | ············<td·align="right"> |
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| 222 | ············<td·align="right"> | 222 | ············<td·align="right"> |
| 223 | ···············(Last·update: | 223 | ···············(Last·update: |
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| 138 | ···············(Last·update: | 138 | ···············(Last·update: |
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| 344 | ············<td·align="right"> | 344 | ············<td·align="right"> |
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| 558 | ···············(Last·update: | 558 | ···············(Last·update: |
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| 146 | ···············(Last·update: | 146 | ···············(Last·update: |
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| 143 | ···············(Last·update: | 143 | ···············(Last·update: |
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| 223 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 154 | ············<td·align="right"> | 154 | ············<td·align="right"> |
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| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
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| 114 | ············<td·align="right"> | 114 | ············<td·align="right"> |
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| 325 | ············<td·align="right"> | 325 | ············<td·align="right"> |
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| 855 | ············<td·align="right"> | 855 | ············<td·align="right"> |
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| 432 | ············<td·align="right"> | 432 | ············<td·align="right"> |
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| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
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| 153 | ············<td·align="right"> | 153 | ············<td·align="right"> |
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| 295 | ············<td·align="right"> | 295 | ············<td·align="right"> |
| 296 | ···············(Last·update: | 296 | ···············(Last·update: |
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| 267 | ············<td·align="right"> | 267 | ············<td·align="right"> |
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| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
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| 221 | ············<td·align="right"> | 221 | ············<td·align="right"> |
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| 324 | ············<td·align="right"> | 324 | ············<td·align="right"> |
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| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
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| 207 | ············<td·align="right"> | 207 | ············<td·align="right"> |
| 208 | ···············(Last·update: | 208 | ···············(Last·update: |
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| 331 | ············<td·align="right"> | 331 | ············<td·align="right"> |
| 332 | ···············(Last·update: | 332 | ···············(Last·update: |
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| 162 | ············<td·align="right"> | 162 | ············<td·align="right"> |
| 163 | ···············(Last·update: | 163 | ···············(Last·update: |
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| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ···············2.8.2020) | 136 | ···············6.9.2021) |
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| 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ···············2.8.2020) | 270 | ···············6.9.2021) |
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| 164 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 164 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 165 | ············<td·align="right"> | 165 | ············<td·align="right"> |
| 166 | ···············(Last·update: | 166 | ···············(Last·update: |
| 167 | ···············2.8.2020) | 167 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·MM·/·FORCEFIELD·/·IMPROPER</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·MM·/·FORCEFIELD·/·IMPROPER</title> |
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| 9 | ······<meta·name="description"·content="Specifies·the·improper·torsion·potential·of·the·MM·system."> | 9 | ······<meta·name="description"·content="Specifies·the·improper·torsion·potential·of·the·MM·system."> |
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| 270 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 270 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 271 | ············<td·align="right"> | 271 | ············<td·align="right"> |
| 272 | ···············(Last·update: | 272 | ···············(Last·update: |
| 273 | ···············2.8.2020) | 273 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·MM·/·FORCEFIELD·/·NONBONDED·/·BMHFT</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·MM·/·FORCEFIELD·/·NONBONDED·/·BMHFT</title> |
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| 9 | ······<meta·name="description"·content="This·section·specifies·the·input·parameters·for·BMHFT·potential·type.Functional·form:·V(r)·=·A·*·EXP(-B*r)·-·C/r^6·-·D/r^8.Values·available·inside·cp2k·only·for·the·Na/Cl·pair."> | 9 | ······<meta·name="description"·content="This·section·specifies·the·input·parameters·for·BMHFT·potential·type.Functional·form:·V(r)·=·A·*·EXP(-B*r)·-·C/r^6·-·D/r^8.Values·available·inside·cp2k·only·for·the·Na/Cl·pair."> |
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| 245 | ············<td·align="right"> | 245 | ············<td·align="right"> |
| 246 | ···············(Last·update: | 246 | ···············(Last·update: |
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| 315 | ············<td·align="right"> | 315 | ············<td·align="right"> |
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| 273 | ···············(Last·update: | 273 | ···············(Last·update: |
| 274 | ···············2.8.2020) | 274 | ···············6.9.2021) |
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| 170 | ···············(Last·update: | 170 | ···············(Last·update: |
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| 460 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 460 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 461 | ············<td·align="right"> | 461 | ············<td·align="right"> |
| 462 | ···············(Last·update: | 462 | ···············(Last·update: |
| 463 | ···············2.8.2020) | 463 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·MM·/·FORCEFIELD·/·SPLINE</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·MM·/·FORCEFIELD·/·SPLINE</title> |
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| 9 | ······<meta·name="description"·content="specifies·parameters·to·set·up·the·splines·used·in·the·nonboned·interactions·(both·pair·body·potential·and·many·body·potential)"> | 9 | ······<meta·name="description"·content="specifies·parameters·to·set·up·the·splines·used·in·the·nonboned·interactions·(both·pair·body·potential·and·many·body·potential)"> |
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| 388 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
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| 269 | ············<td·align="right"> | 269 | ············<td·align="right"> |
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| 329 | ···············(Last·update: | 329 | ···············(Last·update: |
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| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
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| 554 | ···············(Last·update: | 554 | ···············(Last·update: |
| 555 | ···············2.8.2020) | 555 | ···············6.9.2021) |
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| 471 | ···············(Last·update: | 471 | ···············(Last·update: |
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| 380 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ···············2.8.2020) | 383 | ···············6.9.2021) |
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| 262 | ············<td·align="right"> | 262 | ············<td·align="right"> |
| 263 | ···············(Last·update: | 263 | ···············(Last·update: |
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| 195 | ············<td·align="right"> | 195 | ············<td·align="right"> |
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| 195 | ············<td·align="right"> | 195 | ············<td·align="right"> |
| 196 | ···············(Last·update: | 196 | ···············(Last·update: |
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| 292 | ············<td·align="right"> | 292 | ············<td·align="right"> |
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| 187 | ············<td·align="right"> | 187 | ············<td·align="right"> |
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| 228 | ············<td·align="right"> | 228 | ············<td·align="right"> |
| 229 | ···············(Last·update: | 229 | ···············(Last·update: |
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| 265 | ············<td·align="right"> | 265 | ············<td·align="right"> |
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| 150 | ············<td·align="right"> | 150 | ············<td·align="right"> |
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| 241 | ···············(Last·update: | 241 | ···············(Last·update: |
| 242 | ···············2.8.2020) | 242 | ···············6.9.2021) |
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| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ···············2.8.2020) | 391 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·PROPERTIES·/·RESP·/·PRINT·/·PROGRAM_RUN_INFO</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·PROPERTIES·/·RESP·/·PRINT·/·PROGRAM_RUN_INFO</title> |
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| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ···············2.8.2020) | 390 | ···············6.9.2021) |
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| 387 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ···············2.8.2020) | 390 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·PROPERTIES·/·RESP·/·PRINT·/·V_RESP_CUBE</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·PROPERTIES·/·RESP·/·PRINT·/·V_RESP_CUBE</title> |
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| 9 | ······<meta·name="description"·content="Controls·the·printing·of·the·potential·generated·by·the·RESP·CHARGES·to·a·cube·file.·Prints·the·relative·root-mean-square·(RRMS)·and·root-mean-square·(RMS)·errors."> | 9 | ······<meta·name="description"·content="Controls·the·printing·of·the·potential·generated·by·the·RESP·CHARGES·to·a·cube·file.·Prints·the·relative·root-mean-square·(RRMS)·and·root-mean-square·(RMS)·errors."> |
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| 465 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 465 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 466 | ············<td·align="right"> | 466 | ············<td·align="right"> |
| 467 | ···············(Last·update: | 467 | ···············(Last·update: |
| 468 | ···············2.8.2020) | 468 | ···············6.9.2021) |
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| 409 | ···············(Last·update: | 409 | ···············(Last·update: |
| 410 | ···············2.8.2020) | 410 | ···············6.9.2021) |
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| 315 | ············<td·align="right"> | 315 | ············<td·align="right"> |
| 316 | ···············(Last·update: | 316 | ···············(Last·update: |
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| 349 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 349 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 351 | ···············(Last·update: | 351 | ···············(Last·update: |
| 352 | ···············2.8.2020) | 352 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·QMMM·/·FORCEFIELD·/·NONBONDED14</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·QMMM·/·FORCEFIELD·/·NONBONDED14</title> |
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| 104 | ···············(Last·update: | 104 | ···············(Last·update: |
| 105 | ···············2.8.2020) | 105 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·QMMM·/·FORCEFIELD</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·QMMM·/·FORCEFIELD</title> |
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| 143 | ············<td·align="right"> | 143 | ············<td·align="right"> |
| 144 | ···············(Last·update: | 144 | ···············(Last·update: |
| 145 | ···············2.8.2020) | 145 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·QMMM·/·FORCE_MIXING·/·BUFFER_LINKS·/·LINK·/·ADD_MM_CHARGE</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·QMMM·/·FORCE_MIXING·/·BUFFER_LINKS·/·LINK·/·ADD_MM_CHARGE</title> |
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| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
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| 166 | ············<td·align="right"> | 166 | ············<td·align="right"> |
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| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ···············2.8.2020) | 102 | ···············6.9.2021) |
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| 162 | ············<td·align="right"> | 162 | ············<td·align="right"> |
| 163 | ···············(Last·update: | 163 | ···············(Last·update: |
| 164 | ···············2.8.2020) | 164 | ···············6.9.2021) |
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| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ···············2.8.2020) | 390 | ···············6.9.2021) |
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| 404 | ············<td·align="right"> | 404 | ············<td·align="right"> |
| 405 | ···············(Last·update: | 405 | ···············(Last·update: |
| 406 | ···············2.8.2020) | 406 | ···············6.9.2021) |
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| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
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| 329 | ············<td·align="right"> | 329 | ············<td·align="right"> |
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| 386 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ···············2.8.2020) | 389 | ···············6.9.2021) |
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| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ···············2.8.2020) | 390 | ···············6.9.2021) |
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| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ···············2.8.2020) | 389 | ···············6.9.2021) |
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| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
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| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
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| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 242 | ············<td·align="right"> | 242 | ············<td·align="right"> |
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| 675 | ············<td·align="right"> | 675 | ············<td·align="right"> |
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| 143 | ············<td·align="right"> | 143 | ············<td·align="right"> |
| 144 | ···············(Last·update: | 144 | ···············(Last·update: |
| 145 | ···············2.8.2020) | 145 | ···············6.9.2021) |
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| 644 | ············<td·align="right"> | 644 | ············<td·align="right"> |
| 645 | ···············(Last·update: | 645 | ···············(Last·update: |
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| 254 | ············<td·align="right"> | 254 | ············<td·align="right"> |
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| 256 | ···············2.8.2020) | 256 | ···············6.9.2021) |
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| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
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| 254 | ············<td·align="right"> | 254 | ············<td·align="right"> |
| 255 | ···············(Last·update: | 255 | ···············(Last·update: |
| 256 | ···············2.8.2020) | 256 | ···············6.9.2021) |
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| 217 | ············<td·align="right"> | 217 | ············<td·align="right"> |
| 218 | ···············(Last·update: | 218 | ···············(Last·update: |
| 219 | ···············2.8.2020) | 219 | ···············6.9.2021) |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 223 | ···············(Last·update: | 223 | ···············(Last·update: |
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| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 104 | ···············(Last·update: | 104 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
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| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
| 220 | ···············(Last·update: | 220 | ···············(Last·update: |
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| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
| 258 | ···············2.8.2020) | 258 | ···············6.9.2021) |
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| 435 | ············<td·align="right"> | 435 | ············<td·align="right"> |
| 436 | ···············(Last·update: | 436 | ···············(Last·update: |
| 437 | ···············2.8.2020) | 437 | ···············6.9.2021) |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
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| 565 | ············<td·align="right"> | 565 | ············<td·align="right"> |
| 566 | ···············(Last·update: | 566 | ···············(Last·update: |
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| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 337 | ············<td·align="right"> | 337 | ············<td·align="right"> |
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| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 222 | ············<td·align="right"> | 222 | ············<td·align="right"> |
| 223 | ···············(Last·update: | 223 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 103 | ············<td·align="right"> | 103 | ············<td·align="right"> |
| 104 | ···············(Last·update: | 104 | ···············(Last·update: |
| 105 | ···············2.8.2020) | 105 | ···············6.9.2021) |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
| 258 | ···············2.8.2020) | 258 | ···············6.9.2021) |
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| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
| 220 | ···············(Last·update: | 220 | ···············(Last·update: |
| 221 | ···············2.8.2020) | 221 | ···············6.9.2021) |
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| 9 | ······<meta·name="description"·content="Specify·further·data·possibly·used·by·colvars,·depending·on·the·starting·geometry,·for·computing·the·functions·value."> | 9 | ······<meta·name="description"·content="Specify·further·data·possibly·used·by·colvars,·depending·on·the·starting·geometry,·for·computing·the·functions·value."> |
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| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
| 138 | ···············2.8.2020) | 138 | ···············6.9.2021) |
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| 210 | ············<td·align="right"> | 210 | ············<td·align="right"> |
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| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
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| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 315 | ············<td·align="right"> | 315 | ············<td·align="right"> |
| 316 | ···············(Last·update: | 316 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 175 | ············<td·align="right"> | 175 | ············<td·align="right"> |
| 176 | ···············(Last·update: | 176 | ···············(Last·update: |
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| 140 | ···············(Last·update: | 140 | ···············(Last·update: |
| 141 | ···············2.8.2020) | 141 | ···············6.9.2021) |
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| 337 | ············<td·align="right"> | 337 | ············<td·align="right"> |
| 338 | ···············(Last·update: | 338 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·REACTION_PATH·/·COLVAR·/·BOND_ROTATION</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·REACTION_PATH·/·COLVAR·/·BOND_ROTATION</title> |
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| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
| 220 | ···············(Last·update: | 220 | ···············(Last·update: |
| 221 | ···············2.8.2020) | 221 | ···············6.9.2021) |
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| 9 | ······<meta·name="description"·content="Specify·further·data·possibly·used·by·colvars,·depending·on·the·starting·geometry,·for·computing·the·functions·value."> | 9 | ······<meta·name="description"·content="Specify·further·data·possibly·used·by·colvars,·depending·on·the·starting·geometry,·for·computing·the·functions·value."> |
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| 135 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 135 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
| 138 | ···············2.8.2020) | 138 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·REACTION_PATH·/·COLVAR·/·CONDITIONED_DISTANCE·/·POINT</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·REACTION_PATH·/·COLVAR·/·CONDITIONED_DISTANCE·/·POINT</title> |
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| 9 | ······<meta·name="description"·content="Enables·the·possibility·to·use·geometrical·centers·instead·of·single·atoms·to·define·colvars"> | 9 | ······<meta·name="description"·content="Enables·the·possibility·to·use·geometrical·centers·instead·of·single·atoms·to·define·colvars"> |
| 10 | ······<meta·name="keywords"·content="scientific,computing,chemistry,physics,documentation,help,manual,Fortran,parallel,molecular·dynamics,MD,density·functional·theory,DFT,electronic·structure,linear·scaling,force·field,Quickstep,GPW,GAPW,FIST,QM,MM"> | 10 | ······<meta·name="keywords"·content="scientific,computing,chemistry,physics,documentation,help,manual,Fortran,parallel,molecular·dynamics,MD,density·functional·theory,DFT,electronic·structure,linear·scaling,force·field,Quickstep,GPW,GAPW,FIST,QM,MM"> |
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| 255 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 255 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
| 258 | ···············2.8.2020) | 258 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·REACTION_PATH·/·COLVAR·/·CONDITIONED_DISTANCE</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·REACTION_PATH·/·COLVAR·/·CONDITIONED_DISTANCE</title> |
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| 9 | ······<meta·name="description"·content="Section·to·define·the·conditioned·distance·as·a·collective·variable."> | 9 | ······<meta·name="description"·content="Section·to·define·the·conditioned·distance·as·a·collective·variable."> |
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| 434 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 434 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 435 | ············<td·align="right"> | 435 | ············<td·align="right"> |
| 436 | ···············(Last·update: | 436 | ···············(Last·update: |
| 437 | ···············2.8.2020) | 437 | ···············6.9.2021) |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
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| 239 | ············<td·align="right"> | 239 | ············<td·align="right"> |
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| 210 | ············<td·align="right"> | 210 | ············<td·align="right"> |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 216 | ············<td·align="right"> | 216 | ············<td·align="right"> |
| 217 | ···············(Last·update: | 217 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 168 | ············<td·align="right"> | 168 | ············<td·align="right"> |
| 169 | ···············(Last·update: | 169 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
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| 315 | ············<td·align="right"> | 315 | ············<td·align="right"> |
| 316 | ···············(Last·update: | 316 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 175 | ············<td·align="right"> | 175 | ············<td·align="right"> |
| 176 | ···············(Last·update: | 176 | ···············(Last·update: |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
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| 139 | ············<td·align="right"> | 139 | ············<td·align="right"> |
| 140 | ···············(Last·update: | 140 | ···············(Last·update: |
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| 337 | ············<td·align="right"> | 337 | ············<td·align="right"> |
| 338 | ···············(Last·update: | 338 | ···············(Last·update: |
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| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
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| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
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| 179 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 179 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 180 | ············<td·align="right"> | 180 | ············<td·align="right"> |
| 181 | ···············(Last·update: | 181 | ···············(Last·update: |
| 182 | ···············2.8.2020) | 182 | ···············6.9.2021) |
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| 136 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 136 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 137 | ············<td·align="right"> | 137 | ············<td·align="right"> |
| 138 | ···············(Last·update: | 138 | ···············(Last·update: |
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| 256 | ···············2.8.2020) | 256 | ···············6.9.2021) |
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| 378 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 378 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 379 | ············<td·align="right"> | 379 | ············<td·align="right"> |
| 380 | ···············(Last·update: | 380 | ···············(Last·update: |
| 381 | ···············2.8.2020) | 381 | ···············6.9.2021) |
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| 125 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 125 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 127 | ···············(Last·update: | 127 | ···············(Last·update: |
| 128 | ···············2.8.2020) | 128 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COORD</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COORD</title> |
| 7 | ······<meta·name="language"·content="en"> | 7 | ······<meta·name="language"·content="en"> |
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| 211 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 211 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 212 | ············<td·align="right"> | 212 | ············<td·align="right"> |
| 213 | ···············(Last·update: | 213 | ···············(Last·update: |
| 214 | ···············2.8.2020) | 214 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·CORE_COORD</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·CORE_COORD</title> |
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| 211 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 211 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 213 | ···············(Last·update: | 213 | ···············(Last·update: |
| 214 | ···············2.8.2020) | 214 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·CORE_VELOCITY</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·CORE_VELOCITY</title> |
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| 132 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ···············2.8.2020) | 135 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·KIND·/·BASIS</title> | 6 | ······<title>CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·KIND·/·BASIS</title> |
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| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
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| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
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| 212 | ············<td·align="right"> | 212 | ············<td·align="right"> |
| 213 | ···············(Last·update: | 213 | ···············(Last·update: |
| 214 | ···············2.8.2020) | 214 | ···············6.9.2021) |
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| 132 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ···············2.8.2020) | 135 | ···············6.9.2021) |
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| 177 | ···············(Last·update: | 177 | ···············(Last·update: |
| 178 | ···············2.8.2020) | 178 | ···············6.9.2021) |
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| 524 | ············<td·align="right"> | 524 | ············<td·align="right"> |
| 525 | ···············(Last·update: | 525 | ···············(Last·update: |
| 526 | ···············2.8.2020) | 526 | ···············6.9.2021) |
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| 197 | ············<td·align="right"> | 197 | ············<td·align="right"> |
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| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
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| 310 | ············<td·align="right"> | 310 | ············<td·align="right"> |
| 311 | ···············(Last·update: | 311 | ···············(Last·update: |
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| 489 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 489 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 490 | ············<td·align="right"> | 490 | ············<td·align="right"> |
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| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
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| 1803 | ···············2.8.2020) | 1803 | ···············6.9.2021) |
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| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ···············2.8.2020) | 388 | ···············6.9.2021) |
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| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
| 140 | ···············2.8.2020) | 140 | ···············6.9.2021) |
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| 244 | ···············(Last·update: | 244 | ···············(Last·update: |
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| 431 | ···············(Last·update: | 431 | ···············(Last·update: |
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| 6 | ······<title>CP2K_INPUT·/·MOTION·/·MC·/·MOVE_PROBABILITIES·/·BOX_PROBABILITIES</title> | 6 | ······<title>CP2K_INPUT·/·MOTION·/·MC·/·MOVE_PROBABILITIES·/·BOX_PROBABILITIES</title> |
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| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
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| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
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| 313 | ············<td·align="right"> | 313 | ············<td·align="right"> |
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| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
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| 547 | ············<td·align="right"> | 547 | ············<td·align="right"> |
| 548 | ···············(Last·update: | 548 | ···············(Last·update: |
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| 917 | ············<td·align="right"> | 917 | ············<td·align="right"> |
| 918 | ···············(Last·update: | 918 | ···············(Last·update: |
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| 456 | ············<td·align="right"> | 456 | ············<td·align="right"> |
| 457 | ···············(Last·update: | 457 | ···············(Last·update: |
| 458 | ···············2.8.2020) | 458 | ···············6.9.2021) |
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| 207 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 207 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 208 | ············<td·align="right"> | 208 | ············<td·align="right"> |
| 209 | ···············(Last·update: | 209 | ···············(Last·update: |
| 210 | ···············2.8.2020) | 210 | ···············6.9.2021) |
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| 132 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
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| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
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| 239 | ············<td·align="right"> | 239 | ············<td·align="right"> |
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| 239 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 239 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 240 | ············<td·align="right"> | 240 | ············<td·align="right"> |
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| 193 | ············<td·align="right"> | 193 | ············<td·align="right"> |
| 194 | ···············(Last·update: | 194 | ···············(Last·update: |
| 195 | ···············2.8.2020) | 195 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·OPTIMIZE_BASIS·/·FIT_KIND·/·DERIVED_BASIS_SETS</title> | 6 | ······<title>CP2K_INPUT·/·OPTIMIZE_BASIS·/·FIT_KIND·/·DERIVED_BASIS_SETS</title> |
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| 227 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 227 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 228 | ············<td·align="right"> | 228 | ············<td·align="right"> |
| 229 | ···············(Last·update: | 229 | ···············(Last·update: |
| 230 | ···············2.8.2020) | 230 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·OPTIMIZE_BASIS·/·FIT_KIND</title> | 6 | ······<title>CP2K_INPUT·/·OPTIMIZE_BASIS·/·FIT_KIND</title> |
| 7 | ······<meta·name="language"·content="en"> | 7 | ······<meta·name="language"·content="en"> |
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| 359 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 359 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 360 | ············<td·align="right"> | 360 | ············<td·align="right"> |
| 361 | ···············(Last·update: | 361 | ···············(Last·update: |
| 362 | ···············2.8.2020) | 362 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·OPTIMIZE_BASIS·/·OPTIMIZATION</title> | 6 | ······<title>CP2K_INPUT·/·OPTIMIZE_BASIS·/·OPTIMIZATION</title> |
| 7 | ······<meta·name="language"·content="en"> | 7 | ······<meta·name="language"·content="en"> |
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| 206 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 206 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 207 | ············<td·align="right"> | 207 | ············<td·align="right"> |
| 208 | ···············(Last·update: | 208 | ···············(Last·update: |
| 209 | ···············2.8.2020) | 209 | ···············6.9.2021) |
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| 6 | ······<title>CP2K_INPUT·/·OPTIMIZE_BASIS·/·TRAINING_FILES</title> | 6 | ······<title>CP2K_INPUT·/·OPTIMIZE_BASIS·/·TRAINING_FILES</title> |
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| 9 | ······<meta·name="description"·content="specicifies·the·location·in·which·the·files·necessary·for·fitting·procedure·are·located.·Each·Training·set·needs·a·reptition·of·this·section."> | 9 | ······<meta·name="description"·content="specicifies·the·location·in·which·the·files·necessary·for·fitting·procedure·are·located.·Each·Training·set·needs·a·reptition·of·this·section."> |
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| 417 | ···············(Last·update: | 417 | ···············(Last·update: |
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| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
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