Skip to main content
. Author manuscript; available in PMC: 2021 May 1.
Published in final edited form as: J Comput Aided Mol Des. 2020 Jan 20;34(5):543–560. doi: 10.1007/s10822-019-00267-z

Table 3:

Equilibration ratio Ac of all data (0–5 ns) and reduced data (1–5 ns) for SM14 (GAFF), separated by FEP Coulomb and VDW windows.

Water Diy Octanol Wet Octanol
Coulomb VDW Coulomb VDW Coulomb VDW
0–5 ns 0.95 0.90 0.44 0.51 0.27 0.66
1–5 ns 0.95 0.93 0.51 0.57 0.54 0.58