Published June 16, 2023
| Version v1
Dataset
Open
Source code and data for AIMMD-TPS and PE estimate
Authors/Creators
- 1. Frankfurt Institute for Advanced Studies
- 2. Max Planck Institute of Biophysics
- 3. Van 't Hoff Institute for Molecular Sciences
Description
This repository contains the source code, simulation data, and analysis from the study by Lazzeri, Jung, Bolhuis, and Covino (paper submitted in 2023). The code, adaptable for any two-state molecular dynamics system, is paired with annotations to promote understanding. The dataset allows full replication of the paper's results and figures.
Files
AIMMD_TPS_PE_estimate.zip
Files
(42.6 GB)
| Name | Size | Download all |
|---|---|---|
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md5:aea1f5dd35c914d94208035b07ff86c7
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42.6 GB | Preview Download |
Additional details
References
- Rogal, Jutta, et al. "The reweighted path ensemble." The Journal of chemical physics 133.17 (2010): 174109.
- Van Erp, Titus S., and Peter G. Bolhuis. "Elaborating transition interface sampling methods." Journal of computational Physics 205.1 (2005): 157-181.
- Hummer, Gerhard. "From transition paths to transition states and rate coefficients." The Journal of chemical physics 120.2 (2004): 516-523.
- Brotzakis, Z. Faidon, and Peter G. Bolhuis. "Approximating free energy and committor landscapes in standard transition path sampling using virtual interface exchange." The Journal of chemical physics 151.17 (2019): 174111.