Project ID: plumID:19.078
Name: Iterative unbiasing of quasi-equilibrium sampling
Archive: https://archive.materialscloud.org/record/file?file_id=d1a1ea84-2267-430b-81b4-7f32edb46727&record_id=377&filename=ITRE_plumed_inputs.zip
Category: methods
Keywords: metadynamics, reweighting
PLUMED version: 2.5-mod
Contributor: Federico Giberti
Submitted on: 31 Oct 2019
Last revised: 05 Dec 2019
Publication: F. Giberti, B. Cheng, G. A. Tribello, M. Ceriotti, Iterative Unbiasing of Quasi-Equilibrium Sampling, Journal of Chemical Theory and Computation 16, 100–107 (2019)

PLUMED input files

File Compatible with
analytic_pes/2_D/plumed_reweight.dat tested on v2.6 tested on master with custom code
analytic_pes/3_D/plumed_reweight.dat tested on v2.6 tested on master with custom code
analytic_pes/6_D/plumed_reweight.dat tested on v2.6 tested on master with custom code
meta_reweigthing/2_D/plumed_reweight.dat tested on v2.6 tested on master with custom code
meta_reweigthing/2_D/template/plumed.dat tested on v2.6 tested on master with custom code
meta_reweigthing/2_D_adaptive/template/plumed.dat tested on v2.6 tested on master with custom code
meta_reweigthing/3_D/plumed_reweight.dat tested on v2.6 tested on master with custom code
meta_reweigthing/3_D/template/plumed.dat tested on v2.6 tested on master with custom code
meta_reweigthing/6_D/plumed.dat tested on v2.6 tested on master with custom code
meta_reweigthing/6_D/plumed_reweight.dat tested on v2.6 tested on master with custom code
meta_reweigthing/6_D_adaptive/plumed.dat tested on v2.6 tested on master with custom code
meta_reweigthing/LJ-38/plumed.dat tested on v2.6 tested on master with custom code
meta_reweigthing/LJ-38/plumed_reweight.dat tested on v2.6 tested on master with custom code

Last tested: 02 Jul 2020, 15:27:50

Project description and instructions
The plumed.dat and input files can be used to run Metadynamics calculations of a Langevin particle in 2, 3 and 6 dimensions. This is achieved by moving 2 or 3 atoms in a potential identified by the components of their distances. The plumed_reweight.dat files are used to create the weights for the Metadynamics calculation, and reweight the biased trajectory to obtain the unbiased probability distribution. For the LJ-38 examples, the .zip file contains also the input data and input script for LAMMPS, as well as the plumed.dat for the Metadynamics and plumed_reweight.dat for the reweighting. Calculations have been carried out using the ‘hack-the-tree’ branch of PLUMED, available here.

Submission history
[v1] 31 Oct 2019: original submission
[v2] 05 Dec 2019: doi added

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plumeDnest:19.078