Speidel Joshua A, Banfelder Jason R, Mezei Mihaly
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.
J Chem Theory Comput. 2006 Sep;2(5):1429-34. doi: 10.1021/ct0600363.
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.
我们提出了在巨正则系综蒙特卡罗模拟中确定与目标溶剂密度相对应的亚当斯B参数值的自动化方法。发现效果最佳的方法采用了工业过程控制应用中常用的比例积分控制方程。我们在此表明，采用该方法的模拟能迅速收敛到所需的目标密度。我们还表明，该方法在广泛的系统规模范围内都很稳健。这一进展减少了确定这些系统中平衡过量化学势时的总体CPU时间和用户工作量。
