hmcezar

clusttraj

Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.

dicetools

Repository of selected Python 3 scripts used to aid data analysis and input generation of Monte Carlo and Configurational Bias Monte Carlo simulations performed with Dice.

clustering-nps

HyMD

Massively parallel hybrid particle-field molecular dynamics in Python.

Backward

Mapping from Coarse Grain Models to Atomistic (and Back)

Cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.

conkyrc

Sample Conky (system monitor) configuration file with weather, CPU graph, memory graph, network traffic graph and processes

dicewin

elements

Additional content to extend Aurora.

English-CV

My personal CV, built from Chodera's LaTeX template

ff_compute

A tool for the scattering form factors calculation from molecular dynamics trajectories of lipid bilayers.

pfft-python

python binding of pfft

plumed2

Development version of plumed 2

pmesh

Particle Mesh in Python

pyzoltan

Python wrapper for the Zoltan data management library

qml

QML: Quantum Machine Learning

rmsd

Calculate RMSD for two XYZ structures

SimToExp-2.0

A program for comparing simulation density results to experimental X-ray and neutron scattering data

ulauncher-file-search

Quick Search files and directories from Ulauncher