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. Author manuscript; available in PMC: 2019 Feb 1.
Published in final edited form as: J Phys Chem B. 2018 Jan 22;122(4):1484–1494. doi: 10.1021/acs.jpcb.7b10730

Table 2.

Lennard–Jones parametersa

Atom pair Default NBFIX
Emin(i,j)
(kcal/mol)		 Rmin(i,j)
(Å)		 Emin(i,j)
(kcal/mol)		 Rmin(i,j)
(Å)
CAL CLA −0.134164 3.637 −0.134164 3.744
CAL OG2P1 −0.120 3.067 −0.120 3.238
a

The default LJ parameters Emin and Rmin/2 are: −0.120 kcal/mol and 1.367 Å for CAL; −0.150 kcal/mol and 2.27 Å for CLA; −0.12 kcal/mol and 1.70 Å for O2L.