| Revision: | 1725 |
| Committed: | Sat May 26 18:13:43 2012 UTC (12 years, 11 months ago) by gezelter |
| File size: | 585 byte(s) |
| Log Message: | Individual ForceField classes have been removed (they were essentially all duplicates anyway). ForceField has moved to brains, and since only one force field is in play at any time, the ForceFieldFactory and Register methods have been removed. |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1725 | // This is the forcefield file for stock Lennard-Jones simulations |
| 2 | // | ||
| 3 | // The sections are divided into AtomTypes | ||
| 4 | // | ||
| 5 | // many parameters (but not all) are derived from the TRAPPE force field | ||
| 6 | // of Siepmann's group. | ||
| 7 | |||
| 8 | begin Options | ||
| 9 | Name "LJ" | ||
| 10 | end Options | ||
| 11 | |||
| 12 | begin BaseAtomTypes | ||
| 13 | //Name mass(amu) | ||
| 14 | He 4.002602 | ||
| 15 | Ne 20.1797 | ||
| 16 | Ar 39.948 | ||
| 17 | Kr 83.80 | ||
| 18 | end BaseAtomTypes | ||
| 19 | |||
| 20 | begin LennardJonesAtomTypes | ||
| 21 | //Name epsilon(kcal/mol) sigma(Angstroms) | ||
| 22 | He 0.020269601874 2.28 | ||
| 23 | Ne 0.09339914589 2.72 | ||
| 24 | Ar 0.238068461226 3.41 | ||
| 25 | Kr 0.32590340268 3.83 | ||
| 26 | end LennardJonesAtomTypes |