The short-ranged PME cutoff was 8 Å, the time step was 2fs, the SHAKE algorithm was used to constrain bonds involving hydrogen, and a snapshot was written to disk every 400 steps. The Monte Carlo barostat was used, with a compressibility of comp=103 (in unit 1 × 10 -6 bar -1 ), based on measured compressibility of dichloromethane.