Repositories list

• AMBER_parameters

  Public
  Repository for placing parameters and charges files (frcmod and mol2) of substrates used in our lab. All available files are distributed into folders depending on if they correspond to an enzyme, substrate or the combination of both from a docking simulation.

  DIGITAL Command Language

  •0•0•0•0•Updated Sep 6, 2024Sep 6, 2024

• EMDA

  Public
  Python package for easy analysis of MD simulations based on MDAnalysis.

  simulationmolecular-dynamicsprotein+ 2biochemistrymolecular-dynamics-simulation

  Jupyter Notebook

  •

  MIT License

  •0•3•6•0•Updated Aug 20, 2024Aug 20, 2024

• scripts

  Public
  Collection of useful scripts for the kind of calculations performed in the group

  Python

  •0•0•0•0•Updated Jul 11, 2024Jul 11, 2024

• protocols

  Public
  Shell

  •0•0•0•0•Updated Jun 11, 2024Jun 11, 2024

• RCBS.py

  Public
  RCBS.py (Reactivity of Chemical and Biochemical Systems) is a Python package that contains several scripts, functions and classes that simplify the analysis of chemical and biochemical simulations.

  chemistrymolecular-dynamicscomputational-chemistry+ 6molecular-simulationmolecular-dynamics-simulationqm-mmmolecular-modelingqmmmpython

  Python

  •

  MIT License

  •0•3•6•0•Updated Mar 22, 2024Mar 22, 2024

• common_errors_in_calculations

  Public
  Repo to store common errors that can be found when performing calculations. Its aim is to store both errors and their solution if any.

  MIT License

  •0•0•0•0•Updated Nov 16, 2023Nov 16, 2023

• RCBS.py-examples

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Feb 23, 2022Feb 23, 2022

• manuales

  Public
  TeX

  •0•0•0•0•Updated Feb 17, 2021Feb 17, 2021