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 tested on v2.8 tested on master

Last tested: 19 Nov 2022, 10:48:09

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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plumeDnest:22.038