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calphy

A Python library and command line interface for automated free energy calculations

coinbasepro-python

The unofficial Python client for the Coinbase Pro API

correlated_timeseries_confidence_intervals

Estimate confidence intervals in means of correlated time series with a small number of effective samples (like molecular dynamics simulations).

cv

data_analyst_nanodegree

eda_cleaning

files-website

Non-image files used with website (PDB, etc.)

files2joplin

Create a RAW directory for import into Joplin using the files in a given attachment directory.

lignin_bilayer_animation

Animation of a lignin dimer entering a lipid bilayer.

lignin_cyclodextrin_animation

Animation of a lignin dimer binding to a beta-cyclodextrin.

martini-dna-tutorials

Snakefiles for dsDNA based on MARTINI website tutorial and a new example for a ssDNA.

md_simulation_setup

Scripts to help with setting up molecular dynamics simulations.

openiec

OpenIEC: An open-source code for interfacial energy calculation in alloys

pytim

a python package for the interfacial analysis of molecular simulations

set-berendsen-pdamp

small_data_project_solution

Solution for Udacity Small Data course project.

solid_liquid_interface

umbrella_integration

Python implementation of the umbrella integration method for potential of mean force (PMF) calculations

vmd

Tcl scripts for the Visual Molecular Dynamics (VMD) program

wham

Python wrapper for Weighted Histogram Analysis Method as implemented by Grossfield et al.