daviddesancho

MasterMSM

Python package for generating Markov state models

PREFUR

Prediction of folding and unfolding rates of proteins

GHfriction

PDBreader

A general utility to parse PDB files and do interesting stuff with them

smFSmodels

2018-06-27-cfmehu

Software Carpentry Workshop - San Sebastian 2018

Academia

Este repositorio debe ser el punto de partida y encuentro para cualquier investigador o estudiante que quiera comenzar a trabajar con/en la UIBCDF. Si has caído aquí por otro motivo y este material te es útil, eres más que bienvenido a usarlo e interaccionar con nosotros.

rc_ptp

Reaction coordinate optimization in python

AdaptiveMasterMSM

Adaptive sampling implementation interacting with MasterMSM

AFMtools

BestMSM

NUM_THREADS

dmol-book

Deep learning for molecules and materials book

Docking

Files for Eider San Sebastián's lecture on the BioKT Discussion Group

force_fields

Force fields in various formats

fourstate

ibm3202

Google Colab Tutorials for IBM3202

Jobs

mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

openmm-recipes

Scripts for running simulations using OpenMM

PARENT

PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems

PRESTGARA

python-ecology-lesson

:page_with_curl: Data Carpentry Python lessons on ecology.

QuantumWorld

references

repository with bibtex references for all my papers

RepeatDesigner

repeats

tensorflow

Computation using data flow graphs for scalable machine learning