An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization

• Main Authors: K. S. Shefov, M. M. Stepanova
• Format: Article
• Language: Russian
• Published: Institute of Computer Science 2015-06-01
• Series: Компьютерные исследования и моделирование
• Subjects: numerical simulation; molecular dynamics; reactive force field; chemically reactive systems; parameter optimization; parallel algorithm; absolute extremum search
• Online Access: http://crm.ics.org.ru/uploads/crmissues/crm_2015_3/15750.pdf
• ISSN: 2076-7633; 2077-6853

Molecular dynamic methods that use ReaxFF force field allow one to obtain sufficiently good results in simulating large multicomponent chemically reactive systems. Here is represented an algorithm of searching optimal parameters of molecular-dynamic force field ReaxFF for arbitrary chemical systems and its implementation. The method is based on the multidimensional technique of global minimum search suggested by R.G. Strongin. It has good scalability useful for running on distributed parallel computers.