Skip to content

@atoms-ufrj ATOMS: Applied Thermodynamics and Molecular Simulation

Change the repository type filter

All

    Repositories list

    22 repositories

    • CHCL-article-2024

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

    • PSCP-article-2023

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

    • playmol

      Public
      Playmol is a(nother) software for building molecular models
      configurationmolecular-dynamicsopenmmlammpspackmol
      Fortran
      •
      GNU General Public License v3.0
      •5•17•1•0•Updated Mar 14, 2023Mar 14, 2023

    • jctc-lbf-paper

      Public
      Additional information about the manuscript "A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies".
      Python
      •0•0•0•0•Updated Jul 7, 2022Jul 7, 2022

    • postlammps

      Public
      A tool for performing post-processing of lammps log files
      Fortran
      •6•13•0•0•Updated Jul 28, 2021Jul 28, 2021

    • atoms_site

      Public
      ATOMS Web Site
      JavaScript
      •9•2•0•0•Updated Jan 28, 2021Jan 28, 2021

    • atomsmm

      Public
      AtomsMM is an OpenMM customization for the ATOMS group at UFRJ/Brazil
      molecular-dynamicsopenmm
      Python
      •
      MIT License
      •4•8•0•0•Updated Apr 11, 2020Apr 11, 2020

    • auxerre

      Public
      Transport Properties from Molecular Dynamics Using Reciprocal-Space Correlation Analysis
      Python
      •
      MIT License
      •0•0•1•0•Updated Feb 6, 2020Feb 6, 2020

    • polybuild

      Public
      Dispersed polymer configurations for Molecular Dynamics
      Shell
      •
      MIT License
      •0•4•0•0•Updated Nov 11, 2019Nov 11, 2019

    • atomsmm_examples

      Public
      Example Scripts using AtomsMM
      Python
      •
      MIT License
      •0•1•0•0•Updated Mar 19, 2019Mar 19, 2019

    • atomsmm-lib

      Public
      Shared Libraries for AtomsMM
      C++
      •0•0•0•0•Updated Mar 15, 2019Mar 15, 2019

    • EmDee

      Public
      EmDee: A Molecular Dynamics Laboratory
      julia-languagemolecular-dynamicsmolecular-simulation
      Fortran
      •
      GNU General Public License v3.0
      •5•3•0•0•Updated Oct 15, 2018Oct 15, 2018

    • usefulscripts

      Public
      Some useful shell scripts for academic writing and programming
      Shell
      •
      MIT License
      •0•0•0•0•Updated Aug 5, 2018Aug 5, 2018

    • openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      C++
      •526•0•0•0•Updated Mar 20, 2018Mar 20, 2018

    • CoolProp

      Public
      Thermophysical properties for the masses
      C++
      •
      MIT License
      •309•0•0•0•Updated Jan 31, 2018Jan 31, 2018

    • USER-ALCHEMICAL

      Public
      A LAMMPS user package for alchemical free-energy calculations
      C++
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Jan 2, 2018Jan 2, 2018

    • USER-ATOMS

      Public
      A LAMMPS user package developed at ATOMS/UFRJ
      C++
      •
      GNU General Public License v3.0
      •1•2•0•0•Updated Dec 31, 2017Dec 31, 2017

    • packmol

      Public
      Packmol
      Fortran
      •
      Other
      •51•0•0•0•Updated Sep 26, 2017Sep 26, 2017

    • fix_hmc

      Public
      A new LAMMPS fix style designed for Hybrid Monte Carlo simulations
      C++
      •
      GNU General Public License v2.0
      •2•3•0•1•Updated Jul 27, 2017Jul 27, 2017

    • NBLists

      Public
      A Neighbor List Handler for Molecular Simulation
      Fortran
      •1•1•0•0•Updated Feb 10, 2017Feb 10, 2017

    • julia

      Public
      The Julia Language: A fresh approach to technical computing.
      Julia
      •
      Other
      •5.5k•1•0•0•Updated Feb 15, 2016Feb 15, 2016

    • fortrix

      Public
      A Fortran module for the definition and GPU-based evaluation of Matrix/Vector operations
      Fortran
      •
      GNU General Public License v3.0
      •1•4•0•0•Updated Aug 18, 2014Aug 18, 2014