Published August 14, 2023
| Version v1
Journal article
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Acceleration of Molecular Simulations by Parametric Time-Lagged tSNE Metadynamics - 2
Authors/Creators
- 1. University of Chemistry and Technology, Prague
- 2. Masaryk Univerzity Brno
Description
Supplementary files (trajectories, scripts for analysis and generation of images and other data). Data for metadynamics with two parametric time-lagged tSNE collective variables are in the mtd1 directory. Data for metadynamics with two parametric time-lagged tSNE collective variables and alphaRMSD are in the mtd2 directory. Data for parallel tempering metadynamics with two parametric time-lagged tSNE collective variables are in the ptmtd directory. Data for reference parallel tempering simulations are in the pt directory.
The results were obtained by Gromacs (2021.4, 2021), Plumed (2.8.0, 2.9.0) and other codes:
https://github.com/spiwokv/ptltsne
https://github.com/kurecka/plumed2/tree/uvt_extensions
Files
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