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lennard jones parameters

Started by Nourissa, April 18, 2022, 10:21:18 AM

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Hi all
I have a question regarding lennard jones parameters in RASPA. What are the units used? And if my energy parameter is in Kj/mol how can I convert it to the used unit in Raspa

David Dubbeldam

Input units for the Lennard-Jones are epsilon/k_B in units of Kelvin, and sigma in units of Angstrom (see manual, also for units and unit conversions).