Project ID: plumID:21.013
Name: Role of vibrational excitation in heterogeneous catalysis
Archive: https://github.com/kbal/vibrationscatalysis/archive/refs/heads/main.zip
Category: chemistry
Keywords: catalysis, vibrational excitation, free energy barriers, dissociation, chemisorption
PLUMED version: 2.6
Contributor: Kristof Bal
Submitted on: 08 Apr 2021
Publication: unpublished

PLUMED input files

File Compatible with
h2-diss/ni001/plumed.inp tested on v2.7 tested on master with LOAD
h2-diss/ni111-excited/plumed.inp tested on v2.7 tested on master with LOAD
h2-diss/ni111/plumed.inp tested on v2.7 tested on master with LOAD
h2-diss/ni211/plumed.inp tested on v2.7 tested on master with LOAD
ch4-base/asymm-sample/plumed.inp tested on v2.7 tested on master
ch4-base/symm-param/plumed.inp tested on v2.7 tested on master
ch4-base/symm-sample/plumed.inp tested on v2.7 tested on master
ch4-base/bend-sample/plumed.inp tested on v2.7 tested on master
ch4-base/asymm-param/plumed.inp tested on v2.7 tested on master
ch4-base/bend-param/plumed.inp tested on v2.7 tested on master
ch4-diss/ni111-asymm/plumed.inp tested on v2.7 tested on master with LOAD
ch4-diss/ni111-symm/plumed.inp tested on v2.7 tested on master with LOAD
ch4-diss/ni001/plumed.inp tested on v2.7 tested on master with LOAD
ch4-diss/ni111/plumed.inp tested on v2.7 tested on master with LOAD
ch4-diss/ni111-bend/plumed.inp tested on v2.7 tested on master with LOAD
ch4-diss/ni211/plumed.inp tested on v2.7 tested on master with LOAD
h2-base/param/plumed.inp tested on v2.7 tested on master
h2-base/sample/plumed.inp tested on v2.7 tested on master

Last tested: 12 May 2021, 09:40:03

Project description and instructions
Used with a recent LAMMPS snapshot. Matching LAMMPS inputs are provided as well, and seemingly missing LAMMPS input data should be available in the data/ dir.

Submission history
[v1] 08 Apr 2021: original submission

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plumeDnest:21.013