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
Publication: unpublished

PLUMED input files

File Compatible with
Paper2_setup/plumed_aa.dat tested on v2.6 tested on master
Paper2_setup/plumed_mla_dmf.dat tested on v2.6 tested on master
Paper2_setup/plumed_mla_h2o.dat tested on v2.6 tested on master
Paper2_setup/plumed_mla_h2o_naf_025.dat tested on v2.6 tested on master
Paper2_setup/plumed_mlb_dmf.dat tested on v2.6 tested on master
Paper2_setup/plumed_mlb_h2o.dat tested on v2.6 tested on master
Paper2_setup/plumed_mlb_h2o_naf_025.dat tested on v2.6 tested on master
Paper2_setup/plumed_mlc_dmf.dat tested on v2.6 tested on master
Paper2_setup/plumed_mlc_h2o.dat tested on v2.6 tested on master
Paper2_setup/plumed_mlc_h2o_naf_025.dat tested on v2.6 tested on master

Last tested: 15 Oct 2019, 19:59:28

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

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plumeDnest:19.073