Project ID: plumID:19.058
Name: Constrained MD for maintaining a cavity in a calculation
Category: chemistry
Keywords: constrained MD, porous molecules, porosity, cavity
PLUMED version: 2.5
Contributor: Kim Jelfs
Submitted on: 12 Jul 2019
Publication: V. Santolini, G. A. Tribello, K. E. Jelfs, Predicting solvent effects on the structure of porous organic molecules. Chemical Communications. 51, 15542–15545 (2015)

PLUMED input files

File Compatible with
plumed_cylinder.dat tested on v2.9 tested on master
plumed_sphere.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:35:31

Project description and instructions
The files can be used with DLPOLY2.20 and a porous molecule in order to run a constrained MD simulation where none of a set of numbered atoms are allowed to go within a defined cavity of that molecule. One example is for a spherical cavity, the other for a cylindrical cavity.

Submission history
[v1] 12 Jul 2019: original submission

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