Project ID: plumID:23.044
Name: Synthesis of C60/[10]CPP-Catenanes by Regioselective, Nanocapsule-Templated Bingel Bis-Addition
Archive: https://github.com/GMPavanLab/C14-Catenane/raw/main/input_data.zip
Category: materials
Keywords: metadynamics, interlocked molecules
PLUMED version: 2.5
Contributor: Luigi Leanza
Submitted on: 24 Oct 2023
Publication: F. M. Steudel, E. Ubasart, L. Leanza, M. Pujals, T. Parella, G. M. Pavan, X. Ribas, M. von Delius, Synthesis of C60/[10]CPP‐Catenanes by Regioselective, Nanocapsule‐Templated Bingel Bis‐Addition. Angewandte Chemie International Edition. 62 (2023)

PLUMED input files

File Compatible with
plumed_files/plumed.dat tested on v2.9 tested on master
plumed_files/reweight_md.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:46:22

Project description and instructions
Plumed input files to reproduce results of the paper Synthesis of C60/[10]CPP-Catenanes by Regioselective, Nanocapsule-Templated Bingel Bis-Addition. The file “plumed.dat” is used as input for infrequent metadynamics simulations. The file “reweight_md.dat” is used to obtain the FES in Fig.4c, right panel, as function of theta and phi.

Submission history
[v1] 24 Oct 2023: original submission

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plumeDnest:23.044