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1. lio lio Public

   Linear implementation of DFT calculations (CPU and GPU)

   C++ 27 18

2. AMBER-parameters-database AMBER-parameters-database Public

   Each parameter set is defined by an OFF and FRCMOD file.

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3. hybrid hybrid Public

   QM/MM software developed for simple optimizacion and dynamics aproaches.

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4. MLMM-embeddings-assessment-paper MLMM-embeddings-assessment-paper Public

   This repository contains data and scripts regarding a paper submited to JCIM.

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5. gromacs gromacs Public

   Forked from gromacs/gromacs

   Public/backup repository of the gromacs molecular simulation toolkit

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6. libxc-gpu libxc-gpu Public

   This is the main libxc GPU repository to be used by LIO

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