Two-surface Monte Carlo with basin hopping: quantum mechanical trajectory and multiple stationary points of water cluster.
The efficiency of the two-surface monte carlo (TSMC) method depends on the closeness of the actual potential and the biasing potential used to propagate the system of interest. In this work, it is shown that by combining the basin hopping method with TSMC, the efficiency of the method can be increased by several folds. TSMC with basin hopping is used to generate quantum mechanical trajectory and large number of stationary points of water clusters.
Bandyopadhyay
Pradipta
P
Centre for Computational Biology and Bioinformatics, School of Information Technology, Jawaharlal Nehru University, New Delhi 110067, India. praban07@gmail.com
D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D009010:Monte Carlo Method; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
D014867:Water