Project ID: plumID:22.038
Name: Enhanced Sampling Aided Design of Molecular Photoswitches
Archive: https://github.com/uraucci/Dasa_design/archive/master.zip (browse)
Category: chemistry
Keywords: reaction discovery, OPES explore, graph CV
PLUMED version: 2.8
Contributor: Umberto Raucci
Submitted on: 26 Oct 2022
Publication: U. Raucci, D. M. Sanchez, T. J. Martínez, M. Parrinello, Enhanced Sampling Aided Design of Molecular Photoswitches. Journal of the American Chemical Society. 144, 19265–19271 (2022)
PLUMED input files
| File | Compatible with |
|---|---|
| input_files/plumed.dat |   |
Last tested: 20 Feb 2025, 20:25:30
Project description and instructions
Molecular dynamics simulations have been carried out using the CP2K 8.1 software package patched with a development version of PLUMED 2.8. Collective variables have been computed using the Pytorch library.
Submission history
[v1] 26 Oct 2022: original submission
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