As described in the results section, a longer 10 ns simulation was also run with a modified version of the QUBEKit derived FF using Merz-Kollman charges, where we here used the OpenMM 8.0 simulation toolkit. The cresyl violet molecule was placed in a 50 Å cubic solvation box of methanol and minimized with an L-BFGS algorithm using the default OpenMM criteria for convergence. The system temperature was then equilibrated to 300 K using a Langevin thermostat for 500 ps with a 5 ps -1 friction coefficient. A subsequent 500 ps pressure equilibration was also performed using a Monte-Carlo barostat at 1 bar combined with a 1 ps -1 Nosé-Hoover middle integrator. The production NVT simulation was run with the Nosé-Hoover thermostat for 10 ns and uncorrelated configurations were saved every 1 ps for analysis. A shorter 60 ps simulation was also performed for comparison to the 60 ps QM/MM AIMD simulations (see below) and was initialized from a simulation frame obtained from the 10 ns production run. All equilibration and production simulations used a time step of 0.5 fs under the CUDA platform of OpenMM.