PLUMED-NEST-TEST-SITE

Project ID: plumID:23.021
Name: Into the Dynamics of Rotaxanes at Atomistic Resolution
Archive: https://github.com/GMPavanLab/MIMs/raw/main/input_data.zip
Category: materials
Keywords: metadynamics, rotaxanes, molecular shuttles, molecular machines
PLUMED version: 2.5
Contributor: Luigi Leanza
Submitted on: 01 Jun 2023
Publication: L. Leanza, C. Perego, L. Pesce, M. Salvalaglio, M. von Delius, G. M. Pavan, Into the dynamics of rotaxanes at atomistic resolution. Chemical Science. 14, 6716–6729 (2023)

PLUMED input files

File	Compatible with
plumed_metad/system3/metad_syst3.dat
plumed_metad/system4/metad_syst4.dat
plumed_metad/system1/1metad_ACN.dat
plumed_metad/system1/1metad_DMSO.dat
plumed_metad/system1/1metad_DCM.dat
plumed_metad/system1/1metad_CHL.dat

Last tested: 22 Apr 2025, 09:59:35

Project description and instructions
Input files to reproduce results of the paper “Into the dynamics of rotaxanes at atomistic resolution”

Click here to open manual pages for actions used in this project.

Submission history
[v1] 01 Jun 2023: original submission

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