Project ID: plumID:19.037
Name: Scission free energy of organic dyes
Archive: https://github.com/praiteri/plumed_nest_dyes/archive/master.zip (browse)
Category: chemistry
Keywords: metadynamics, multiple walkers, matheval/lepton
PLUMED version: 2.3
Contributor: Paolo Raiteri
Submitted on: 07 May 2019
Publication: R. Drori, C. Li, C. Hu, P. Raiteri, A. L. Rohl, M. D. Ward, B. Kahr, A Supramolecular Ice Growth Inhibitor. Journal of the American Chemical Society. 138, 13396–13401 (2016)
PLUMED input files
| File | Compatible with |
|---|---|
| Walker_0/plumed.mtd.inp |   |
| Walker_1/plumed.mtd.inp | |
Last tested: 20 Jan 2023, 09:33:39
Project description and instructions
The simulations were run with LAMMPS. plumed.mtd.inp contains the definition of the CVs and the set up for the multiple walkers calculation. prepare_plumed.sh is a simple script that can be used to create the directory structure for the multiple walkers calculation. Sample output files to test the CVs are also provided. More info can be found here.
Submission history
[v1] 07 May 2019: original submission
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