Project ID: plumID:21.021
Name: ATLAS
Archive: https://archive.materialscloud.org/record/file?filename=atlas_inputs_plumed.zip&file_id=0c6984fa-4ef7-454a-9bde-ded2d8e2a422&record_id=849
Category: methods
Keywords: Machine Learning, Metadynamics
PLUMED version: 2.7-mod
Contributor: Federico Giberti
Submitted on: 09 May 2021
Publication: unpublished

PLUMED input files

File Compatible with
FFH_scripts/plumed_FFH.dat tested on v2.7 tested on master with custom code
atlas_inputs/LJ-38/plumed_biased.dat tested on v2.7 tested on master with custom code
atlas_inputs/atlas_2d/pca_1/plumed.dat tested on v2.7 tested on master with custom code
atlas_inputs/atlas_2d/pca_2/plumed.dat tested on v2.7 tested on master with custom code
atlas_inputs/atlas_3d/pca_1/plumed.dat tested on v2.7 tested on master with custom code
atlas_inputs/atlas_3d/pca_2/plumed.dat tested on v2.7 tested on master with custom code
atlas_inputs/atlas_3d/res/plumed.dat tested on v2.7 tested on master with custom code
atlas_inputs/atlas_6d/pca_1/plumed.dat tested on v2.7 tested on master with custom code
atlas_inputs/atlas_6d/pca_2/plumed.dat tested on v2.7 tested on master with custom code
atlas_inputs/atlas_6d/res/plumed.dat tested on v2.7 tested on master with custom code
atlas_inputs/di_pept/plumed_biased.dat tested on v2.7 tested on master with custom code
atlas_inputs/tetra_pept/plumed_biased.dat tested on v2.7 tested on master with custom code
meta_inputs/LJ-38/plumed.dat tested on v2.7 tested on master with custom code
meta_inputs/meta_2d/plumed.dat tested on v2.7 tested on master with custom code
meta_inputs/meta_3d/plumed.dat tested on v2.7 tested on master with custom code
meta_inputs/meta_6d/plumed.dat tested on v2.7 tested on master with custom code
meta_inputs/tetrapept_2D/plumed_biased.dat tested on v2.7 tested on master with custom code
meta_inputs/tetrapept_6D/plumed_biased.dat tested on v2.7 tested on master with custom code
unbiased_inputs/2d/plumed.dat tested on v2.7 tested on master with custom code
unbiased_inputs/3d/plumed.dat tested on v2.7 tested on master with custom code
unbiased_inputs/6d/plumed.dat tested on v2.7 tested on master with custom code
unbiased_inputs/tetrapept/300/plumed_unbiased.dat tested on v2.7 tested on master with custom code
unbiased_inputs/tetrapept/350/plumed_unbiased.dat tested on v2.7 tested on master with custom code
unbiased_inputs/tetrapept/400/plumed_unbiased.dat tested on v2.7 tested on master with custom code
unbiased_inputs/tetrapept/450/plumed_unbiased.dat tested on v2.7 tested on master with custom code
unbiased_inputs/tetrapept/500/plumed_unbiased.dat tested on v2.7 tested on master with custom code
unbiased_inputs/tetrapept/550/plumed_unbiased.dat tested on v2.7 tested on master with custom code
unbiased_inputs/tetrapept/600/plumed_unbiased.dat tested on v2.7 tested on master with custom code
unbiased_inputs/tetrapept/650/plumed_unbiased.dat tested on v2.7 tested on master with custom code
…biased_inputs/tetrapept/inputs/plumed_unbiased.dat tested on v2.7 tested on master with custom code

Last tested: 14 Jun 2021, 15:49:23

Project description and instructions
There are different simulations that can be performed in the files. Some of them require only plumed. For the peptides calculation GROMACS 2018.6 is required, and for the LJ cluster LAMMPS. The files contain also a launch.sh bash script that illustrates how to execute the calculation. ATLAS requires a file containing a Gaussian Mixture Model that in our case was estimated using PAMM. More info can be found here.

Submission history
[v1] 09 May 2021: original submission

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plumeDnest:21.021