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Sander Roet's Projects

openmmtools icon openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

openpathsampling icon openpathsampling

An open source Python framework for transition interface and path sampling calculations.

ops_tutorial icon ops_tutorial

Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling

plams icon plams

Python Library for Automating Molecular Simulations

pyemma icon pyemma

🚂 Python API for Emma's Markov Model Algorithms 🚂

pytables icon pytables

A Python package to manage extremely large amounts of data

regreg icon regreg

Python algorithms for regularized regression

sbc-scripts icon sbc-scripts

This repository keeps tracks of the internal scripts of the SBC group.

sh icon sh

Python process launching

staged-recipes icon staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

state_proposals icon state_proposals

Class that takes a list of openpathsampling cvs, positive and negative trajectories and returns a dict of the best combinations based.

ultrajson icon ultrajson

Ultra fast JSON decoder and encoder written in C with Python bindings

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