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    7 repositories

    • lio

      Public
      Linear implementation of DFT calculations (CPU and GPU)
      C++
      •
      GNU General Public License v2.0
      •18•26•19•1•Updated May 16, 2024May 16, 2024

    • MLMM-embeddings-assessment-paper

      Public
      This repository contains data and scripts regarding a paper submited to JCIM.
      Jupyter Notebook
      •0•0•0•0•Updated Mar 20, 2024Mar 20, 2024

    • AMBER-parameters-database

      Public
      Each parameter set is defined by an OFF and FRCMOD file.
      1•5•1•0•Updated Mar 14, 2024Mar 14, 2024

    • feneb

      Public
      A tool for performing nudged elastic bands simulations on the free energy surface using Amber .nc files.
      Fortran
      •0•0•0•0•Updated Mar 22, 2023Mar 22, 2023

    • hybrid

      Public
      QM/MM software developed for simple optimizacion and dynamics aproaches.
      C++
      •3•1•0•0•Updated Jul 8, 2020Jul 8, 2020

    • libxc-gpu

      Public
      This is the main libxc GPU repository to be used by LIO
      C
      •
      Mozilla Public License 2.0
      •0•0•0•0•Updated Jun 26, 2020Jun 26, 2020

    • gromacs

      Public
      Public/backup repository of the gromacs molecular simulation toolkit
      C++
      •
      Other
      •331•0•0•0•Updated Mar 20, 2019Mar 20, 2019