Source code and data for AIMMD-TPS and PE estimate
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| Publication date | 16-06-2023 |
| 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. |
| Publisher | Zenodo |
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| Document type | Dataset |
| Related publication | Molecular Free Energies, Rates, and Mechanisms from Data-Efficient Path Sampling Simulations |
| DOI | https://doi.org/10.5281/zenodo.8172628 |
| Other links | https://zenodo.org/record/8172628 |
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