Project ID: plumID:19.045
Name: Adsorption free energy of Ca/CO3 ions on calcite steps in contact with water
Archive: https://github.com/marcodelapierre/plumed-nest-calcite-1ion/raw/master/calcite-1ion.zip
Category: materials
Keywords: metadynamics, well-tempered, multiple walkers, LAMMPS
PLUMED version: 2.3
Contributor: Marco De La Pierre
Submitted on: 17 May 2019
Publication: M. De La Pierre, P. Raiteri, A. G. Stack, J. D. Gale, Uncovering the Atomistic Mechanism for Calcite Step Growth. Angewandte Chemie International Edition. 56, 8464–8467 (2017)

PLUMED input files

File Compatible with
Walker_0/plumed.equi.inp tested on v2.8 tested on master
Walker_0/plumed.mtd.inp tested on v2.8 tested on master
Walker_1/plumed.equi.inp tested on v2.8 tested on master
Walker_1/plumed.mtd.inp tested on v2.8 tested on master
Walker_10/plumed.equi.inp tested on v2.8 tested on master
Walker_10/plumed.mtd.inp tested on v2.8 tested on master
Walker_11/plumed.equi.inp tested on v2.8 tested on master
Walker_11/plumed.mtd.inp tested on v2.8 tested on master
Walker_12/plumed.equi.inp tested on v2.8 tested on master
Walker_12/plumed.mtd.inp tested on v2.8 tested on master
Walker_13/plumed.equi.inp tested on v2.8 tested on master
Walker_13/plumed.mtd.inp tested on v2.8 tested on master
Walker_14/plumed.equi.inp tested on v2.8 tested on master
Walker_14/plumed.mtd.inp tested on v2.8 tested on master
Walker_15/plumed.equi.inp tested on v2.8 tested on master
Walker_15/plumed.mtd.inp tested on v2.8 tested on master
Walker_16/plumed.equi.inp tested on v2.8 tested on master
Walker_16/plumed.mtd.inp tested on v2.8 tested on master
Walker_17/plumed.equi.inp tested on v2.8 tested on master
Walker_17/plumed.mtd.inp tested on v2.8 tested on master

Last tested: 19 Nov 2022, 10:55:10

Project description and instructions
LAMMPS is required to run. The LAMMPS input assumes running 30 multiple walkers. It can be submitted by taking the command line inside job.sh as an example.

Submission history
[v1] 17 May 2019: original submission

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plumeDnest:19.045