Trajectory-guided sampling for molecular dynamics simulation

  • Guohua TaoEmail author
Regular Article


Direct molecular dynamics simulation for processes dominated by rare events is still challenging. Here we propose a trajectory-guided sampling technique which generates configurations for molecular dynamics (MD) simulation in a Monte Carlo (MC) procedure based on a set of configurations from a reference MD trajectory. Combining the advantages of the controllable accessibility of MC samplings to infrequently visited domains in phase space and the faithful representability of MD simulations for the collective fluctuations, the new scheme allows for an efficient sampling for hydrogen diffusion on the copper (001) surface, a benchmark system of rare event-dominated dynamics. TGS produces results for mean square displacement functions in quite good agreement with those obtained from regular MD simulations but at a less expensively computational cost. It is suggested that TGS may have great potential to be applied to general molecular dynamics simulations for rare events.


Molecular dynamics Monte Carlo Surface diffusion Rare events 



We acknowledge the support from National Science Foundation of China (Grant No. 51471005 and 21673012) and Peking University Shenzhen Graduate School.

Compliance with ethical standards

Conflict of interest

The authors declare no competing financial interests.


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© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of Advanced MaterialsPeking University Shenzhen Graduate SchoolShenzhenChina
  2. 2.Shenzhen Key Laboratory of New Energy Materials by DesignPeking UniversityShenzhenChina

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