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autosolvate

Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

checkensemble

This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.

dsw_april_2024

etomica

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

freud

Powerful, efficient particle trajectory analysis in scientific Python.

gro2lam

Gromacs to Lammps simulation converter

guthriesolv

Experimental small molecule hydration free energy dataset

il

Ionic liquid force field parameters (OPLS-2009IL)

ilff

Force field for ionic liquids.

introduction_to_statistical_learning_summary_python

Summary of each chapter of the book- Introduction of Statistical Learning (ISL), along with Python code & data.

ionic-liquid

(1) Force field parameters for Zhiping Liu and CL&P FF, for several cations and anion (2) Relevant input files to run Molecular Dynamics (MD) simulations using GROMACS (3) Relevant input files to run Monte Carlo (MC) simulations using CASSANDRA for phase equilibria calculations.

ionic_liquid_homo_lumo_ml

islr-python

An Introduction to Statistical Learning (James, Witten, Hastie, Tibshirani, 2013): Python code

jpcb_eg_koh

machine-learning-model-for-imidazolium-ionic-liquids

marvis

VMD Audio/Text control with natural language

mdorado

molsimplify

molSimplify code

mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

osprey3

Open Source Protein REdesign for You v3

pylat

pymol-open-source

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

scicompforchemists

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

si_jil_ionic_conductivity

supporting_information_data

targeted_literature_reviews_via_webscraping

Web scraping to get articles for a given query. It returns an spreadsheet with titles, abstracts, doi and references of the article

uwdirect.github.io

Website for UW DIRECT classes, for program information see: http://www.cei.washington.edu/opportunities/direct/

virtual_libraries

Supporting code for the paper «Generative molecular design in low data regimes»