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@QCMM Quantum Chemistry & Molecular Modeling Gruop

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    23 repositories

    • beep

      Public
      A binding energy evaluation platform (BEEP) and database for molecules on interstellar ice-grain mantels
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•1•0•0•Updated Jan 21, 2025Jan 21, 2025

    • ffparaim

      Public
      Derivation of non-bonded force field paramaters from Atom-in-Molecules density partitioning
      Python
      •
      MIT License
      •0•3•0•0•Updated Oct 8, 2024Oct 8, 2024

    • QCExplore

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Aug 10, 2023Aug 10, 2023

    • ffparaim_amber

      Public
      Derivation of non-bonded non-polarizable force field parameters from Atom in Molecule properties.
      Python
      •1•0•0•0•Updated May 25, 2022May 25, 2022

    • iodata

      Public
      HORTON module for I/O with different file formats
      Python
      •
      GNU Lesser General Public License v3.0
      •48•0•0•0•Updated Mar 18, 2022Mar 18, 2022

    • dynqmprop

      Public
      Python tool for environment specific D-MBIS atomic charges derivation.
      Python
      •
      MIT License
      •0•1•0•0•Updated Mar 17, 2022Mar 17, 2022

    • QCFractal

      Public
      A distributed compute and database platform for quantum chemistry.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •49•0•0•0•Updated Jan 30, 2022Jan 30, 2022

    • QCPortal

      Public
      A client interface to the QCArchive Project (read-only image of QCFractal)
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •13•0•0•0•Updated Nov 5, 2021Nov 5, 2021

    • geomeTRIC

      Public
      Geometry optimization code that includes the TRIC coordinate system
      Python
      •
      Other
      •71•0•0•0•Updated Oct 18, 2021Oct 18, 2021

    • cursosQC

      Public
      Material para cursos de química cuántica
      Jupyter Notebook
      •2•0•0•0•Updated Jun 8, 2021Jun 8, 2021

    • QCEngine

      Public
      Quantum chemistry program executor and IO standardizer (QCSchema).
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •82•0•0•0•Updated Nov 11, 2020Nov 11, 2020

    • fq3_lab

      Public
      Laboratorios de la asignatura Fisicoquímica III
      Jupyter Notebook
      •0•0•0•0•Updated Oct 28, 2020Oct 28, 2020

    • Tratamiento_datos_experimetales

      Public
      Material y jupyter notebooks para la asignatura
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Oct 23, 2020Oct 23, 2020

    • yank_autoselect_ions

      Public
      An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
      Python
      •
      MIT License
      •71•0•0•0•Updated Aug 25, 2020Aug 25, 2020

    • Advanced_md

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Nov 22, 2019Nov 22, 2019

    • psi4

      Public
      Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
      C++
      •
      GNU Lesser General Public License v3.0
      •458•0•0•0•Updated Nov 6, 2019Nov 6, 2019

    • Python_for_chemistry

      Public
      Material of the Python for Chemistry workshop
      Python
      •
      MIT License
      •0•0•0•0•Updated Jan 28, 2019Jan 28, 2019

    • rot_vib_entropy_interpolation

      Public
      A programa to interpolate between rigid rotor and harmonic oscialtor aproximation for the computation of the entropy contribiution of low frequency normal modes
      Python
      •0•0•0•0•Updated Dec 20, 2018Dec 20, 2018

    • Dynamic_atombased_properties

      Public
      atomic properties from QM calculation during MD simulations
      Python
      •
      MIT License
      •0•0•0•0•Updated Nov 21, 2018Nov 21, 2018

    • yavu

      Public
      Python
      •0•0•0•0•Updated Sep 28, 2018Sep 28, 2018

    • cursoPCPy

      Public
      Respositorio del curso "Introducción a la programación en Python"
      Jupyter Notebook
      •10•0•0•0•Updated Jan 10, 2018Jan 10, 2018

    • EstElec

      Public
      Material y laboratorio para curso de estructura electrónica y reactividad química.
      Jupyter Notebook
      •1•0•0•0•Updated Dec 27, 2017Dec 27, 2017

    • workshop2017

      Public
      Worshop repository of the "Symposium on Molecular Interactions in Chemistry and Biology 2017"
      HTML
      •
      Creative Commons Attribution 4.0 International
      •4•2•0•0•Updated Dec 8, 2017Dec 8, 2017