title: Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulations.
abstract: We present automated methods for determining the value of Adams' B parameter corresponding to a target solvent density in grand canonical ensemble Monte Carlo simulations. The method found to work best employs a proportional-integral control equation commonly used in industrial process control applications. We show here that simulations employing this method rapidly converge to the desired target density. We further show that this method is robust over a wide range of system sizes. This advance reduces the overall CPU time and user effort in determining the equilibrium excess chemical potential in these systems.
authors.affiliation: Department of Physiology and Biophysics and HRH Prince Alwaleed Bin Talal Bin Abdulaziz Alsaud Institute for Computational Biomedicine, Weill Cornell Medical College, New York, New York 10021, and Department of Molecular Physiology and Biophysics, Box 1218, Mount Sinai School of Medicine, NYU, One Gustave L. Levy Place, New York, New York 10029.
authors.forename: Joshua A
authors.initials: JA
authors.lastname: Speidel
authors.affiliation: Department of Physiology and Biophysics and HRH Prince Alwaleed Bin Talal Bin Abdulaziz Alsaud Institute for Computational Biomedicine, Weill Cornell Medical College, New York, New York 10021, and Department of Molecular Physiology and Biophysics, Box 1218, Mount Sinai School of Medicine, NYU, One Gustave L. Levy Place, New York, New York 10029.
authors.forename: Jason R
authors.initials: JR
authors.lastname: Banfelder
authors.affiliation: Department of Physiology and Biophysics and HRH Prince Alwaleed Bin Talal Bin Abdulaziz Alsaud Institute for Computational Biomedicine, Weill Cornell Medical College, New York, New York 10021, and Department of Molecular Physiology and Biophysics, Box 1218, Mount Sinai School of Medicine, NYU, One Gustave L. Levy Place, New York, New York 10029.
authors.forename: Mihaly
authors.initials: M
authors.lastname: Mezei