| # | Line 79 | Line 79 | namespace OpenMD { | |
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| 79 | * kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1 | |
| 80 | */ | |
| 81 | const RealType thermalConductivityConvert = 1.439326479e-5; | |
| 82 | + | |
| 83 | + | /* Atomic Units are used in the Slater overlap code, and we need |
| 84 | + | * to get distances back and forth to angstroms and energies back |
| 85 | + | * and forth to kcal / mol |
| 86 | + | */ |
| 87 | + | const RealType angstromToBohr = 1.88972612; |
| 88 | + | const RealType bohrToAngstrom = 0.52917721092; |
| 89 | + | const RealType hartreeToKcal = 627.509469; |
| 90 | } | |
| 91 | } | |
| 92 | #endif | |
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