Print Page - lennard jones parameters

Title: lennard jones parameters
Post by: Nourissa 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

Title: Re: lennard jones parameters
Post by: David Dubbeldam 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).

iRASPA Community

RASPA => Input files and parameters => Topic started by: Nourissa on April 18, 2022, 10:21:18 AM