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|Title:||NUMERICAL METHODS FOR SADDLE POINTS SEARCH ON COMPLEX ENERGY LANDSCAPES||Authors:||GUO JIANCANG||Keywords:||Numerical, Transition pathway, Saddle point, String method, ACO_R method, Free energy||Issue Date:||25-Aug-2017||Citation:||GUO JIANCANG (2017-08-25). NUMERICAL METHODS FOR SADDLE POINTS SEARCH ON COMPLEX ENERGY LANDSCAPES. ScholarBank@NUS Repository.||Abstract:||A critical step in the study of rare events is to identify the saddle points along the transition pathways. In this thesis, I develop two numerical methods to search for multiple saddle points on complex energy landscapes, i.e. the modified climbing string method and the ACO_R based saddle points search method, and applying the proposed method to search for the saddle points in the Deca alanine molecular system. The two numerical methods have been further extended to search for the saddle points in the space of the collective variables, focusing on the study of saddle point on the free energy landscape. Some analysis of the effect of the parameters on the performance of the algorithm was also presented, which demonstrated the efficiency of the proposed numerical method.||URI:||http://scholarbank.nus.edu.sg/handle/10635/138211|
|Appears in Collections:||Ph.D Theses (Open)|
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