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lines changed Original file line number Diff line number Diff line change @@ -2420,8 +2420,8 @@ \subsubsection{System preparation}
24202420pairwise interactions were only assigned between atoms of identical
24212421types. By default, LAMMPS calculates the pair coefficients for the
24222422interactions between atoms of different types (i and j) by using
2423- geometric average: $ \epsilon _{ij} = ( \ epsilon _{ii} + \epsilon _{jj})/ 2 $ ,
2424- $ \sigma _{ij} = ( \ sigma _{ii} + \sigma _{jj})/ 2 $ . However, if the default
2423+ geometric average: $ \epsilon _{ij} = \sqrt { \ epsilon _{ii} \epsilon _{jj}} $ ,
2424+ $ \sigma _{ij} = \sqrt { \ sigma _{ii} \sigma _{jj}} $ . However, if the default
24252425value of $ 5.941 \, \text {kcal/mol}$ was used for $ \epsilon _\text {1-5}$ ,
24262426the solid walls would be extremely hydrophilic, causing the water
24272427molecules to form dense layers. As a comparison, the water-water energy
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