Abstract

Accelerated molecular-dynamics (MD) simulations based on hyperdynamics (HD) can significantly improve the efficiency of MD simulations of condensed-phase systems that evolve via rare events. However, such simulations are not generally easy to apply since appropriate boosts are usually unknown. In this work, we developed a method called OptiBoost to adjust the value of the boost in HD simulations based on the bond-boost method. We demonstrated the OptiBoost method in simulations on a cosine potential and applied it in three different systems involving Ag diffusion on Ag(100) in vacuum and in ethylene glycol solvent. In all cases, OptiBoost was able to predict safe and effective values of the boost, indicating that the OptiBoost protocol is an effective way to advance the applicability of HD simulations.

Full Text

Published Version
Open DOI Link

Get access to 250M+ research papers

Discover from 40M+ Open access, 3M+ Pre-prints, 9.5M Topics and 32K+ Journals.

Sign Up Now! It's FREE

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call