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Transcript
Acceptable DL_POLY Units UNITS directive in FIELD file allows to opt for the following energy units • • • • • Internal DL_POLY units Electron-volts kilo calories per mol kilo Joules per mol Kelvin per Boltzmann – – – – – 10 J mol-1 eV k-cal mol-1 k-J mol-1 K Boltzmann-1 All interaction MUST have the same energy units!
