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MolBioMedUAB's repositories

RCBS.py

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.

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EMDA

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

Language:Jupyter NotebookMIT206

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.

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common_errors_in_calculations

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

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manuales

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protocols

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RCBS.py-examples

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scripts

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

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