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Author Topic: lennard jones parameters  (Read 949 times)

Nourissa

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lennard jones parameters
« on: April 18, 2022, 10:21:18 AM »
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
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David Dubbeldam

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Re: lennard jones parameters
« Reply #1 on: April 18, 2022, 07:39:16 PM »
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).
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