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    30 repositories

    • ES-FFO

      Public
      Machine Learning Enabled Development of Accurate Force Fields for Electrolyte Solvents
      Jupyter Notebook
      •1•0•0•0•Updated Apr 27, 2026Apr 27, 2026

    • TC-HFD-Correlation

      Public
      Repository for the paper: "Accurate Calculation of the Thermal Conductivity of Liquids from Molecular Dynamics Using a Heat Flux Decomposition Correction"
      Jupyter Notebook
      •0•0•0•0•Updated Feb 4, 2026Feb 4, 2026

    • genFF_public

      Public
      Python
      •0•0•0•0•Updated Jan 12, 2026Jan 12, 2026

    • Cassandra

      Public
      Cassandra is a Monte Carlo package to conduct atomistic simulations.
      molecular-simulationmonte-carlo-simulationatomistic-simulations
      molecular-simulationmonte-carlo-simulationatomistic-simulations
      Fortran
      •
      GNU General Public License v3.0
      •20•54•36•4•Updated Nov 4, 2025Nov 4, 2025

    • GCGP

      Public
      Property prediction method integrating group contribution and Gaussian process regression models
      Python
      •0•1•0•0•Updated Sep 19, 2025Sep 19, 2025

    • ChCl_EG_Interface

      Public
      Example input files for ChCl/EG interface paper
      0•0•0•0•Updated Aug 14, 2025Aug 14, 2025

    • AL-MD-EXP-TransProp

      Public
      HolyC
      •0•0•0•0•Updated Aug 8, 2025Aug 8, 2025

    • CSP-LD-MD-Paper

      Public
      Python
      •0•0•0•0•Updated Jul 28, 2025Jul 28, 2025

    • IL_HFC_selfD_c2c1im_R32

      Public
      .mdp, .top, .gro, set-up, and post-processing files for computing system size corrected self-diffusivity using GROMACS. This is a part of the published material…
      Python
      •
      MIT License
      •0•0•0•0•Updated Jul 14, 2025Jul 14, 2025

    • ACAL

      Public
      Python
      •1•0•0•0•Updated Dec 28, 2024Dec 28, 2024

    • mosdef_cassandra

      Public
      MoSDeF compatible wrapper for Cassandra Monte Carlo code
      Python
      •
      MIT License
      •13•14•14•3•Updated Nov 12, 2024Nov 12, 2024

    • CHCL-article-2024

      Public
      Python
      •1•1•0•0•Updated Oct 14, 2024Oct 14, 2024

    • syringic_acid_KBI

      Public
      Github repository associated with the manuscript: Understanding Solute-Hydrotrope Aggregation in Aqueous Solutions: A Molecular Dynamics Approach
      Jupyter Notebook
      •0•1•0•0•Updated Sep 24, 2024Sep 24, 2024

    • ViscAL

      Public
      Python
      •0•0•0•0•Updated Jul 25, 2024Jul 25, 2024

    • Sigmaussian

      Public
      Python
      •0•3•0•0•Updated Jul 25, 2024Jul 25, 2024

    • SP_ML_CC

      Public
      GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"
      Python
      •
      MIT License
      •3•12•0•0•Updated Jul 25, 2024Jul 25, 2024

    • GSP

      Public
      Python
      •1•2•1•0•Updated Jul 25, 2024Jul 25, 2024

    • Polarizable-GAFF-input-files

      Public
      1•2•0•0•Updated Feb 13, 2024Feb 13, 2024

    • CECAM-workshop

      Public
      Jupyter Notebook
      •0•4•0•0•Updated Sep 28, 2023Sep 28, 2023

    • Validation-of-HFC-FFs

      Public
      This repository provides sample LAMMPS input, output and post-processing files/scripts for the paper on FF validation of R32 and R125 MLD-tuned FFs.
      Jupyter Notebook
      •0•2•0•0•Updated Sep 21, 2023Sep 21, 2023

    • PSCP-article-2023

      Public
      Additional information about the article "Revisiting the Pseudo-supercritical path Method: An Improved Formulation for the Alchemical Calculation of Solid-Liqui…
      Python
      •1•1•0•0•Updated Sep 8, 2023Sep 8, 2023

    • HREX-workflow-source-code

      Public
      Example files for Gromacs and scripts of HREX workflow
      Python
      •
      MIT License
      •0•0•0•0•Updated Sep 5, 2023Sep 5, 2023

    • widom_IL_examples

      Public
      Examples showing how to perform Widom insertions with Cassandra on a trajectory generated by LAMMPS
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated Aug 8, 2023Aug 8, 2023

    • Public-Presentations

      Public
      Talks and presentations given by group members
      Creative Commons Attribution 4.0 International
      •0•1•0•0•Updated Nov 23, 2022Nov 23, 2022

    • UNICAMP-workshop

      Public
      This repository contains the files for the molecular simulation workshop at the State University of Campinas, Brazil.
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •0•2•0•0•Updated Oct 29, 2022Oct 29, 2022

    • PyLAT

      Public
      Python
      •
      GNU General Public License v3.0
      •55•114•13•0•Updated Oct 13, 2022Oct 13, 2022

    • MBAR-Aimoli

      Public
      Examples showing how to use MBAR with LAMMPS (see Fluid Phase Equil. 368, (2014) 80-90
      Python
      •0•0•0•0•Updated May 12, 2022May 12, 2022

    • LammpsPostAnalysis

      Public
      Python
      •0•3•0•0•Updated Oct 11, 2018Oct 11, 2018

    • Generic-Repository

      Public archive
      3•0•0•2•Updated Nov 6, 2017Nov 6, 2017

    • mbuild

      Public archive
      A hierarchical, component based molecule builder
      Python
      •
      MIT License
      •80•1•0•0•Updated Feb 17, 2017Feb 17, 2017
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