Project ID: plumID:19.061
Name: Diffusion in porous materials
Archive: https://github.com/JelfsMaterialsGroup/PLUMED_files/raw/master/diffusion_xylene_plumed_input.zip
Category: materials
Keywords: metadynamics, porous materials, diffusion
PLUMED version: 2.5
Contributor: Kim E. Jelfs
Submitted on: 01 Aug 2019
Publication: E. Jackson, M. Miklitz, Q. Song, G. A. Tribello, K. E. Jelfs, Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages, The Journal of Physical Chemistry C 123, 21011–21021 (2019)

PLUMED input files

File Compatible with
diffusion_meta.dat tested on v2.6 tested on master
ple_meta.dat tested on v2.6 tested on master

Last tested: 09 Dec 2019, 15:32:44

Project description and instructions
Use with DL_POLY. Place guest within porous structure.

Submission history
[v1] 01 Aug 2019: original submission

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plumeDnest:19.061