Skip to main content
. Author manuscript; available in PMC: 2021 Nov 10.
Published in final edited form as: J Chem Theory Comput. 2020 Oct 13;16(11):7184–7194. doi: 10.1021/acs.jctc.0c00847

Table 2.

Optimized κ and α Parameters for OPLS/2020a

type atom κ type atom α
Li Li+ 0.45 CA benzene, aromatic C 190
Na Na+ 0.70 CW C2 in furan/thiophene 210
K K+ 0.95 CS C3 in furan/thiophene 210
Rb Rb+ 0.70 NA N in pyrrole/indole 150
Cs Cs+ 0.75 NC N in azine 100
N3 ammonium N 1.00 OA O in furan 150
N2 guanidinium N 0.25 SA S in thiophene 50
a

For use in Eq 1 for gas-phase interactions with r in Å and E in kcal/mol. For condensed-phase systems, scaling the α values by 0.5 is recommended.