PLUMED-NEST

Project ID: plumID:19.073
Name: On the role of enthalpic and entropic contributions on the conformational free energy landscape of MIL-101(Cr) building units
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/Enthalpy_Entropy_breakdown_input_files.zip
Category: materials
Keywords: metadynamics, MOF, MIL101Cr, conformational
PLUMED version: 2.4
Contributor: Matteo Salvalaglio
Submitted on: 03 Oct 2019
Last revised: 15 Jan 2021
Publication: L. Kollias, D. C. Cantu, V. Glezakou, R. Rousseau, M. Salvalaglio, On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units. Advanced Theory and Simulations. 3 (2020)

PLUMED input files

File	Compatible with
Paper2_setup/plumed_aa.dat
Paper2_setup/plumed_mla_dmf.dat
Paper2_setup/plumed_mla_h2o.dat
Paper2_setup/plumed_mla_h2o_naf_025.dat
Paper2_setup/plumed_mlb_dmf.dat
Paper2_setup/plumed_mlb_h2o.dat
Paper2_setup/plumed_mlb_h2o_naf_025.dat
Paper2_setup/plumed_mlc_dmf.dat
Paper2_setup/plumed_mlc_h2o.dat
Paper2_setup/plumed_mlc_h2o_naf_025.dat

Last tested: 16 Jan 2025, 20:36:15

Project description and instructions
PLUMED and GROMACS input files used to generate and analyse the trajectories discussed in the paper “On the role of enthalpic and entropic contributions on the conformational free energy landscape of MIL-101(Cr) building units”. Additional relevant files can be found here.

Submission history
[v1] 03 Oct 2019: original submission
[v2] 15 Jan 2021: updated doi

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