Thus, increasing the prior width p λ allows the physical parameter K λ to have greater variations for the same contribution to the penalty function. Although the optimization result depends on the choice of p λ , in practice these values may be varied within a factor of 2 without incurring significant changes in the performance of the optimized model. method is used to treat the electrostatic interactions with a real-space cutoff of 9 Å, and the same cutoff was used for Lennard-Jones (LJ) interactions. The system was first equilibrated for 1 ns, followed by an 8 ns production run. Thermodynamic averages were obtained by averaging over trajectory frames spaced 0.1 ps apart for a total of 80,000 samples.