Project ID: plumID:24.018
Name: A new route to the prebiotic synthesis of glycine via ab initio-based machine learning calculations
Archive: https://github.com/HUETLeon/A_new_route_to_glycine/raw/master/NEST_prebiotic_synthesis_of_glycine.zip
Category: chemistry
Keywords: prebiotic chemistry, glycine, Strecker synthesis, ab initio calculations, machine learning
PLUMED version: 1.3
Contributor: Léon HUET
Submitted on: 09 Aug 2024
Publication: unpublished

PLUMED input files

File Compatible with
00_Metadynamics/ORIGINAL_meta/plumed.dat tested on v2.10 tested on master
00_Metadynamics/TEST_meta/Test10_longt/plumed.dat tested on v2.10 tested on master
00_Metadynamics/TEST_meta/Test11_longt/plumed.dat tested on v2.10 tested on master
00_Metadynamics/TEST_meta/Test12_longt/plumed.dat tested on v2.10 tested on master
00_Metadynamics/TEST_meta/Test13_longt/plumed.dat tested on v2.10 tested on master
00_Metadynamics/TEST_meta/Test14_longt/plumed.dat tested on v2.10 tested on master
00_Metadynamics/TEST_meta/Test15_longt/plumed.dat tested on v2.10 tested on master
00_Metadynamics/plumed.dat tested on v2.10 tested on master
…en-Cyanide_and_Amoniac/FORCE_ESTIMATION/plumed.dat tested on v2.10 tested on master
…thanal_and_Hydrogen-Cyanide_and_Amoniac/plumed.dat tested on v2.10 tested on master
…nd_Cyanide_and_Amoniac/FORCE_ESTIMATION/plumed.dat tested on v2.10 tested on master
…T1_Methanal_and_Cyanide_and_Amoniac/OLD/plumed.dat tested on v2.10 tested on master
…s/INT1_Methanal_and_Cyanide_and_Amoniac/plumed.dat tested on v2.10 tested on master
…ethanolate_and_Amoniac/FORCE_ESTIMATION/plumed.dat tested on v2.10 tested on master
…iates/INT2_Cyanomethanolate_and_Amoniac/plumed.dat tested on v2.10 tested on master
01_AIMD_of_intermediates/INT2_NEW/plumed.dat tested on v2.10 tested on master
…etonitrile_and_Amoniac/FORCE_ESTIMATION/plumed.dat tested on v2.10 tested on master
…NT2pr_Hydroxydeacetonitrile_and_Amoniac/plumed.dat tested on v2.10 tested on master
…xiranimine_and_Amoniac/FORCE_ESTIMATION/plumed.dat tested on v2.10 tested on master
…mediates/INT3_2-Oxiranimine_and_Amoniac/plumed.dat tested on v2.10 tested on master

Last tested: 22 Apr 2025, 09:57:38

Project description and instructions
All the input files are sorted into folders where calculations are run directly. The files at the root folder are used to launch the AIMD calculation with the CPMD4.3 software. The MLMD calculations are runned with the Lammps software version 2-Aug-2023.

Click here to open manual pages for actions used in this project.

Submission history
[v1] 09 Aug 2024: original submission

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