AI Article Synopsis
- A new technique called horsetail sampling enhances molecular dynamics simulations to reach multi-nanosecond timescales with high parallel efficiency.
- This method involves a main simulation paired with multiple short trajectories run on separate processors, significantly speeding up the overall process.
- The technique was successfully applied to study hydrogen peroxide at the water liquid-vapor interface, revealing the crucial impact of solvation effects on the system's structure and electronic properties.
Article Abstract
We report an enhanced sampling technique that allows to reach the multi-nanosecond timescale in quantum mechanics/molecular mechanics molecular dynamics simulations. The proposed technique, called horsetail sampling, is a specific type of multiple molecular dynamics approach exhibiting high parallel efficiency. It couples a main simulation with a large number of shorter trajectories launched on independent processors at periodic time intervals. The technique is applied to study hydrogen peroxide at the water liquid-vapor interface, a system of considerable atmospheric relevance. A total simulation time of a little more than 6 ns has been attained for a total CPU time of 5.1 years representing only about 20 days of wall-clock time. The discussion of the results highlights the strong influence of the solvation effects at the interface on the structure and the electronic properties of the solute. © 2017 Wiley Periodicals, Inc.
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