SIMULATION_V1.5

Version 2

Version 2 (latest) Created 23rd Mar 2020 at 15:54 by Gudrun Gygli

In the interest of quality control and establishing best practices, we have made modifications to the mdp file in the Simulation Foundry for Methanol-Water mixtures suggested by reviewers. This lead to a consistent use of bond parameters (constraints flag h-bonds in equilibration and production), short-range neighborlist cutoff and short-range electrostatic cutoff of 1.2 nm in all simulation steps, as well as the use of the Parinello-Rahman barostat instead of the Berendsen [M.R. Shirts, https://doi.org/10.1021/ct300688p]. This illustrates the mistakes that can go unnoticed unless all the parameters of the simulation are documented by using the Simulation Foundry.”