Project ID: plumID:19.061
Name: Diffusion in porous materials
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 v2.9 tested on master
ple_meta.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:29:27

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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