Project ID: plumID:22.004
Name: Discover, Sample and Refine. Exploring Chemistry with Enhanced Sampling Techniques
Archive: https://github.com/uraucci/discovery_CVs/archive/master.zip (browse)
Category: chemistry
Keywords: reaction discovery, OPES, collective variables
PLUMED version: 2.8
Contributor: Umberto Raucci
Submitted on: 31 Jan 2022
Publication: U. Raucci, V. Rizzi, M. Parrinello, Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques. The Journal of Physical Chemistry Letters. 13, 1424–1430 (2022)

PLUMED input files

File Compatible with
input_files/Aldol_reaction/1_Discovery/plumed.dat tested on v2.8 tested on master
input_files/Aldol_reaction/2_Sampling/plumed.dat tested on v2.8 tested on master with LOAD
…nput_files/Claisen_reaction/1_Discovery/plumed.dat tested on v2.8 tested on master
input_files/Claisen_reaction/2_Sampling/plumed.dat tested on v2.8 tested on master

Last tested: 22 Jun 2022, 17:16:04

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. To import the model from Pytorch to PLUMED we have used the interface developed by Luigi Bonati. This is developed in the Python C++ API Libtorch and is available here.

Submission history
[v1] 31 Jan 2022: original submission

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plumeDnest:22.004