Jordi Faraudo's starred repositories
vesicle_library
library of vesicles with the Dry Martini force field
ipyMolecularNodes
molecular plots in Jupyter, powererd by Blender Geometry Nodes
espressopp
Main ESPResSo++ repository
Native-contacts-determination-from-MD
We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU approach (http://pomalab.ippt.pan.pl/GoContactMap/).
old-lammps-inputs
LAMMPS tutorials for both beginners and advanced users
lammpstutorials-ebook
LAMMPS tutorials for both beginners and advanced users: the ebook
lammpstutorials-inputs
LAMMPS input from lammpstutorials.github.io
lammpstutorials.github.io
LAMMPS tutorials for both beginners and advanced users
torchmd-net
Training neural network potentials
POVME
POVME2 (POcket Volume MEasurer 2) scans a molecular-dynamics simulation and extracts druggable protein pockets with unique conformations. It is useful because ligand-binding pockets adopt many conformations in response to atomic forces. Characterizing these pocket geometries helps identify those that are particularly amenable to ligand binding.
ts-tbt-sisl-tutorial
Tutorials for the sisl-TBtrans-TranSiesta suite
multiwfn-mac-build
A build recipe for Multiwfn on MacOS
Simulation-of-Nanometric-Systems
In this Repository there are different simulations done during a last year subject of my Bachelor's Degree in Nanoscience and Nanotechnology.
pygbe_tutorial
Configuration files and results for PyGBe calculations
chitin_builder
Chitin builder: A code to build chitin atomistic structures in Visual Molecular Dynamics (VMD)
solvation-analysis
A comprehensive tool for analyzing liquid solvation structure.
vmd-python
Installable VMD as a python module
KeyDecoder
KeyDecoder app lets you use your smartphone or tablet to decode your mechanical keys in seconds.
pygbe_tutorial
Configuration files and results for PyGBe calculations