NPsuperlattices

This repository contains the set of data shown in the paper "Supramolecular Semiconductivity through Emerging Ionic Gates in Ion−Nanoparticle Superlattices".

All the input data needed to run the simulations and get the results are organized in 2 different folders:

• 1 - CoarseGrainedSimulations/

  in this folder there are all the Gromacs input files necessary to reproduce the coarse-grained simulations shown in the article.

• 2 - SOAP&PAMM-Analysis/

  this folder contains an example case and the scripts to reproduce the SOAP and PAMM analysis discussed in this work. In particular, the example (ExampleCase-300K-E=0.05/) is referred to the simulation at T = 300 K and E = 0.05 V/nm, and containd the reduced trajectory - necessary for the further analysis. From the Jupyter script get_soap.ipynb it is possible to implement the SOAP analysis ,from the script get_pca.ipynb it is possible to evalue the PCA analysis, and from the script pamm_clustering.ipynb it is possible to perform the PAMM clustering analysis.