Pinned Repositories
Crystallization-of-IceIh
Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulations
Crystallization-of-Silicon
Tutorial: Crystallization of silicon using enhanced sampling simulations
EnvironmentFinder
Tool for finding atomic environments in crystal structures
IceNucleationSeeding-SCAN-ML
Data of paper: Piaggi et al., "Homogeneous ice nucleation in an ab initio machine learning model of water", PNAS, 119, e2207294119, (2022) https://www.pnas.org/doi/full/10.1073/pnas.2207294119 or arXiv preprint arXiv:2203.01376 (2022) https://arxiv.org/abs/2203.01376
JCP-2019
Input files and results of paper: Calculation of phase diagrams in the multithermal-multibaric ensemble, Pablo Piaggi and Michele Parrinello, J. Chem. Phys. 150, 244119 (2019); https://doi.org/10.1063/1.5102104
lammps
Public/backup repository of the LAMMPS MD software package
masterclass-22-12
Data for PLUMED Masterclass 22.12 - Liquid-solid chemical potential differences with the environment similarity CV
mishima-melting-lines-2023
Analysis and input files to reproduce simulations of manuscript "Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point" by Piaggi, Gartner, Car, and Debenedetti
PhaseEquilibriumWaterIceSCAN
Input files to reproduce the results of the paper: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
plumed2
Development version of plumed 2
PabloPiaggi's Repositories
PabloPiaggi/EnvironmentFinder
Tool for finding atomic environments in crystal structures
PabloPiaggi/Crystallization-of-Silicon
Tutorial: Crystallization of silicon using enhanced sampling simulations
PabloPiaggi/Crystallization-of-IceIh
Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulations
PabloPiaggi/PhaseEquilibriumWaterIceSCAN
Input files to reproduce the results of the paper: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
PabloPiaggi/IceNucleationSeeding-SCAN-ML
Data of paper: Piaggi et al., "Homogeneous ice nucleation in an ab initio machine learning model of water", PNAS, 119, e2207294119, (2022) https://www.pnas.org/doi/full/10.1073/pnas.2207294119 or arXiv preprint arXiv:2203.01376 (2022) https://arxiv.org/abs/2203.01376
PabloPiaggi/JCP-2019
Input files and results of paper: Calculation of phase diagrams in the multithermal-multibaric ensemble, Pablo Piaggi and Michele Parrinello, J. Chem. Phys. 150, 244119 (2019); https://doi.org/10.1063/1.5102104
PabloPiaggi/PRL-2017-PairEntropy
Input files to reproduce the results of the paper: Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations
PabloPiaggi/masterclass-22-12
Data for PLUMED Masterclass 22.12 - Liquid-solid chemical potential differences with the environment similarity CV
PabloPiaggi/PNAS-2018-Polymorphism
Input files to reproduce the paper "Predicting polymorphism in molecular crystals using orientational entropy" by Piaggi and Parrinello
PabloPiaggi/TIP4P-Ice-Phase-Diagram
PabloPiaggi/JCP-2017-LocalPairEntropy
Data of paper: Piaggi and Parrinello, J. Chem. Phys. 147, 114112 (2017); https://doi.org/10.1063/1.4998408
PabloPiaggi/mishima-melting-lines-2023
Analysis and input files to reproduce simulations of manuscript "Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point" by Piaggi, Gartner, Car, and Debenedetti
PabloPiaggi/plumed2
Development version of plumed 2
PabloPiaggi/PRL-2019
Input files and results of paper: Multithermal-multibaric molecular simulations from a variational principle, Pablo Piaggi and Michele Parrinello, Phys. Rev. Lett. 122, 050601 (2019) ; https://doi.org/10.1103/PhysRevLett.122.050601
PabloPiaggi/lammps
Public/backup repository of the LAMMPS MD software package
PabloPiaggi/chiral-symmetry-breaking
Analysis scripts and input files to reproduce simulations of manuscript "Critical behavior in a chiral molecular model" by Piaggi, Car, Stillinger, and Debenedetti. Output files are available at https://doi.org/10.34770/aby7-r955
PabloPiaggi/conda
Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
PabloPiaggi/HistogramWithErrorbars
Construct histograms with error bars given by a confidence interval calculated from bootstrapped samples.
PabloPiaggi/LAMMPS_ChiralTetramer
LAMMPS 1Feb2014 with chiral tetramer model \\ Initial code by Jonathan Zimmerman, significant modifications by Nikolai Petsev, and further improvements by Pablo Piaggi \\ See also https://github.com/npetsev/LAMMPS-tetramer
PabloPiaggi/masterclass-2022
PabloPiaggi/plumed-nest
Draft nest
PabloPiaggi/running_gromacs