New Advanced Tutorial: Collective Variable Driven Hyperdynamics – Accelerate MD into seconds timescale.

Collective Variable Driven Hyperdynamics as developed by Kristof Bal and Erik Neyts is a novel simulation method capable of accelerating molecuar dynamics simulations well into the microseconds to seconds regime.

Check out our new Advanced Tutorial on Realistic Temperature Fuel Pyrolisis simulated with ReaxFF to see how straightforward these CVHD calculations can be setup and analyzed with the help of the GUI.

The CVHD algorithm has been implemented into the AMS driver and can be used with all engines in AMS2018 (ADF, DFTB, …). Let us know if you have a question on CVHD in combination with other engines than ReaxFF!

Background Literature:

Kristof M. Bal and Erik C. Neyts, Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds, J. Chem. Theory Comput., 2015, 11 (10), 4545.

Kristof M. Bal and Erik C. Neyts, Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations, Chem. Sci., 2016, 7, 5280.

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Key concepts