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Girsanov reweighting for metadynamics simulations.
Luca Donati1, Bettina G Keller1
1Department of Biology, Chemistry, Pharmacy, Freie Universität Berlin, Takustraße 3, D-14195 Berlin, Germany.
The Journal of Chemical Physics
|August 24, 2018
Summary
Metadynamics combined with Girsanov reweighting allows for accurate molecular simulations. This technique corrects unphysical dynamics, enabling the construction of unbiased Markov State Models for complex systems.
Area of Science:
- Computational chemistry
- Molecular dynamics
- Statistical mechanics
Background:
- Metadynamics enhances molecular system exploration by adding Gaussian functions to escape potential energy minima.
- Metadynamics simulations generate unphysical dynamics, limiting direct use for dynamical property estimation.
- Girsanov reweighting constructs Markov State Models (MSMs) for systems under external perturbation.
Purpose of the Study:
- To combine metadynamics and Girsanov reweighting to obtain unbiased MSMs from biased simulations.
- To validate the combined technique on simple systems and challenging peptides.
- To enable phase space exploration for systems with slow dynamics.
Main Methods:
- Metadynamics simulations with on-the-fly Gaussian function addition.
- Girsanov reweighting to correct for the applied bias.
- Markov State Model (MSM) construction from reweighted trajectories.
Main Results:
- The metadynamics/Girsanov-reweighting method successfully generated unbiased MSMs.
- Results showed excellent agreement with MSMs from direct unbiased simulations.
- The technique was applied to a beta-hairpin peptide with slow dynamics.
Conclusions:
- Metadynamics/Girsanov-reweighting is an effective method for constructing unbiased MSMs.
- This approach overcomes limitations of direct simulation for systems with slow dynamics.
- It provides a powerful tool for exploring complex molecular system phase spaces.
