| # | Line 83 | Line 83 | double Thermo::getTemperature(){ | |
|---|---|---|
| 83 | ||
| 84 | double Thermo::getTemperature(){ | |
| 85 | ||
| 86 | < | const double kb = 1.88E-3; // boltzman's constant in kcal/(mol K) |
| 86 | > | const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K) |
| 87 | double temperature; | |
| 88 | ||
| 89 | int ndf = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |