PLUMED-NEST

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: 17 Apr 2024, 07:19:35

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

Submission history
[v1] 01 Jun 2023: original submission

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