Dear Amber users,
I am seeking clarification regarding the conversion of Lennard-Jones (LJ)
parameters when performing RISM calculations, particularly for divalent
ions.
Currently, I am using the default LJ parameters for Mg²⁺ from the CM set
for TIP3P water (Li et al., JCTC, 2013, 9, 2733), which are:
- *Mg²⁺:* σ = 1.360 Å, ε = 0.01020237 kcal/mol
In the RISM input format, these parameters are represented as follows:
%FLAG LJEPSILON
%FORMAT(5E16.8)
8.94700001E-01
%FLAG LJSIGMA
%FORMAT(5E16.8)
7.92600000E-01
I would like to understand how these values are derived from the
original LJ parameters. Specifically, I am interested in:
1. The conversion rule or formula used to transform σ and ε into
the RISM-compatible format.
2. Any scaling factors or unit conversions applied during this process.
I would appreciate any insights or references that could help clarify
this conversion.
Thank you for your time and assistance.
Thanks
Pooja Dalal
Research Scholar
School of Computational and Integrative Sciences
Jawaharlal Nehru University
New Delhi
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Received on Mon Feb 10 2025 - 23:30:02 PST
