Skip to content

@m3g Martínez Molecular Modeling Group

Change the repository type filter

All

    Repositories list

    53 repositories

    • MolSimToolkit.jl

      Public
      A set of tools for analyzing molecular dynamics simulations
      Julia
      •
      MIT License
      •3•13•3•1•Updated Aug 14, 2026Aug 14, 2026

    • PDBTools.jl

      Public
      Read, write and manipulate atomic systems in PDB and mmCIF formats
      Julia
      •
      MIT License
      •2•21•1•1•Updated Aug 14, 2026Aug 14, 2026

    • CellListMap.jl

      Public
      Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
      molecular-dynamicsmolecular-dynamics-simulationminimum-distances
      molecular-dynamicsmolecular-dynamics-simulationminimum-distances
      Julia
      •
      MIT License
      •6•101•9•1•Updated Aug 13, 2026Aug 13, 2026

    • Packmol.jl

      Public
      The future of Packmol
      Julia
      •
      MIT License
      •4•43•2•2•Updated Aug 10, 2026Aug 10, 2026

    • LAPM.jl

      Public
      LAPM WIP
      Julia
      •
      MIT License
      •1•0•0•4•Updated Aug 7, 2026Aug 7, 2026

    • ComplexMixtures.jl

      Public
      Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
      chemistrymolecular-dynamicsmolecular-simulation
      chemistrymolecular-dynamicsmolecular-simulationmolecular-dynamics-simulationlammpsnamdgromacsambermolecular-modelingdistribution-function
      Julia
      •
      MIT License
      •4•25•1•1•Updated Jul 28, 2026Jul 28, 2026

    • m3g.github.io

      Public
      Martínez Molecular Modeling Group
      HTML
      •0•0•1•0•Updated Jul 27, 2026Jul 27, 2026

    • SFEModeling.jl

      Public
      Supercritical Fluid Extraction data modeling tool
      Julia
      •
      MIT License
      •0•0•0•10•Updated Jul 13, 2026Jul 13, 2026

    • MolSimToolkitShared.jl

      Public
      This package is a placeholder for function names that might be shared among other packages.
      Julia
      •
      MIT License
      •0•0•0•3•Updated Jun 24, 2026Jun 24, 2026

    • ComplexMixturesGUI.jl

      Public
      A graphical user interface for the ComplexMixtures.jl package.
      Julia
      •
      MIT License
      •0•1•0•4•Updated Jun 23, 2026Jun 23, 2026

    • packmol

      Public
      Packmol - Initial configurations for molecular dynamics simulations
      simulationmolecular-dynamics
      simulationmolecular-dynamics
      Fortran
      •
      MIT License
      •64•369•3•0•Updated May 27, 2026May 27, 2026

    • FundamentosDMC.jl

      Public
      Material para el curso Fundamentos de Mecánica Estadística y Simulaciones: Simulación Computacional Avanzada en Química, Bioquímica y Ciencias de Materiales. CE…
      Julia
      •
      MIT License
      •1•9•0•0•Updated Apr 17, 2026Apr 17, 2026

    • ShowMethodTesting.jl

      Public
      A simple package to help testing show methods for custom types.
      Julia
      •
      MIT License
      •0•0•0•1•Updated Nov 24, 2025Nov 24, 2025

    • Piccoli_Martinez_2025.jl

      Public
      Julia
      •
      MIT License
      •1•0•0•1•Updated Nov 24, 2025Nov 24, 2025

    • m3g.jl

      Public
      Home page of the M3G group
      Julia
      •
      MIT License
      •0•0•0•1•Updated Nov 24, 2025Nov 24, 2025

    • EasyFit.jl

      Public
      Easy interface for obtaining fits for 2D data
      Julia
      •
      MIT License
      •3•45•1•0•Updated Nov 24, 2025Nov 24, 2025

    • MDLovoFit

      Public
      MDLovoFit is a package for the analysis of the mobility and structural fluctuation in Molecular Dynamics simulations. It allows the automatic identification of …
      Fortran
      •
      MIT License
      •0•2•0•0•Updated Oct 3, 2025Oct 3, 2025

    • PereiraMartinez2025.jl

      Public
      Supplementary information for Pereira and Martínez, 2024.
      Julia
      •
      MIT License
      •1•0•0•1•Updated Sep 19, 2025Sep 19, 2025

    • JuliaNotes.jl

      Public
      A collection of examples and explanations about Julia
      Julia
      •
      MIT License
      •12•176•2•2•Updated Jan 21, 2025Jan 21, 2025

    • TestingDataRepository

      Public
      Repository that contains data files (trajectories, PDB files) that are using for testing purposes in other packages.
      MIT License
      •0•0•0•0•Updated Nov 29, 2024Nov 29, 2024

    • SPGBox.jl

      Public
      Spectral Projected Gradient Method for Box-Constrained Minimization
      Julia
      •
      MIT License
      •2•18•2•0•Updated Aug 26, 2024Aug 26, 2024

    • 2021_FortranCon

      Public
      Simulation codes shown at the FortranCon 2021
      Julia
      •
      MIT License
      •2•24•0•0•Updated Apr 12, 2024Apr 12, 2024

    • 2024_Ramos_Martinez_BGHI

      Public
      Data for Ramos, Martínez, 2024
      Tcl
      •
      MIT License
      •0•0•0•0•Updated Apr 11, 2024Apr 11, 2024

    • lovoalign

      Public
      Fortran
      •
      MIT License
      •5•12•0•0•Updated Apr 9, 2024Apr 9, 2024

    • 2023_AFP-LM_BpdA

      Public
      Julia
      •
      MIT License
      •0•0•0•0•Updated Feb 16, 2024Feb 16, 2024

    • SolventShellInteractions.jl

      Public
      Computes the interaction potential between a solute and the solvent molecules having at least one atom within a cutoff distance from the solute.
      Julia
      •
      MIT License
      •0•7•0•0•Updated Sep 12, 2023Sep 12, 2023

    • atd_scripts

      Public
      Anistropic Thermal Diffusion scripts - http://leandro.iqm.unicamp.br/atd-scripts
      Tcl
      •0•0•0•0•Updated Aug 11, 2023Aug 11, 2023

    • mdanalysis

      Public
      Fortran
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Aug 11, 2023Aug 11, 2023

    • stride

      Public
      The original implementation of the structure identification (STRIDE) algorithm to identify protein secondary structure elements
      C
      •
      MIT License
      •3•2•0•0•Updated Jul 14, 2023Jul 14, 2023

    • MCKin

      Public
      Computes using a MC simulation the mean first-passage times between every pair of reaction coordinates, given a PMF
      Julia
      •0•1•0•0•Updated Jan 31, 2023Jan 31, 2023
    ProTip! When viewing an organization's repositories, you can use the props. filter to filter by custom property.