Dear AMBER users,
I am currently running RISM calculations using divalent magnesium (Mg²⁺)
ions. The initial parameters for Mg²⁺ are:
LJ Sigma: 1.360 (Angstrom)
LJ Epsilon: 0.01020237 (kcal/mol)
However, for the RISM calculation, these values are converted into the
following format:
%FLAG LJEPSILON
%FORMAT(5e16.8)
8.94700001e-01
%FLAG LJSIGMA
%FORMAT(5e16.8)
7.92600000e-01
I would like to understand the conversion process and how these values are
derived. Could someone please explain this transformation?
Thank you for your help!
Best regards
*-------------------------------------------------*
*With Regards*
*Angad Sharma*
*Research Scholar*
*School of Computational & Integrative Sciences*
*Jawaharlal Nehru University*
*New Delhi 110067, (INDIA)*
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Received on Tue Feb 04 2025 - 00:00:02 PST
