Ramon Crehuet's repositories
DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
spd1_PCNA
Files for the CAMPARI simulation of the spd1 PCNA complexes
Python_for_scientists_2023
Material with the Python for Scientists course taught at the IQAC (CSIC)
dmol-book
Deep learning for molecules and materials book
tutorials
Landing Page/HUB for all WESTPA Tutorials
folding_tools
A collection of *fold* tools
ColabFold
Making Protein folding accessible to all via Google Colab!
Force-Fields
Force Fields
Machine-learning-for-proteins
Listing of papers about machine learning for proteins.
Methods-for-enhanced-sampling-and-free-energy-calculations
Enhanced sampling methods for molecular dynamics simulations
getcontacts
Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
BME2
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Eines_informatiques_2020
Material pel l'assignatura d'Eines Informàtiques (part de Python) del Master Modelització Multiescala
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
BME
Integrating Molecular Simulation and Experimental Data
Python_for_scientists_2019
Material for the Python for scientists 2019 taught at the Facultat de Química (UB)
Python_for_scientists_ICIQ_2018
Material with the Python for Scientists course taught at the ICIQ.
Python_for_Scientists_2017
Course material for the UB postgraduate course
PCNA_HTMD
HTMD files for the PCNA simulation
cclib-data
Computational chemistry logfiles used as regression tests by cclib
cclib
Parsers and algorithms for computational chemistry logfiles
reprosw
Lecture notes (in IPython Notebook format) on Reproducible Science And Modern Scientific Software
test
For testing
python_for_scientists
Material for the Python for Scientists course
Ipython-Notebooks
Several notebooks dealing with aspects of science, numerical computations, julia, numpy and scipy.
SAXS
Data and ipython notebooks on SAXS fitting