Skip to main content
. Author manuscript; available in PMC: 2024 Jan 12.
Published in final edited form as: J Phys Chem B. 2019 Aug 7;123(32):6952–6967. doi: 10.1021/acs.jpcb.9b05206

Figure 2: Illustration of q-canonical sampling for the ace-EE-nme system.

Figure 2:

The schematic lists the four charge microstates, depicts the grouping of charge microstates into mesostates, the use of proton walk sampling to extract weights for different charge microstates within a mesostate, and the use of free energy sampling for estimating the free energies for alchemic transformation between adjacent mesostates.