Jessica A. Nash

Elite
@janash

Open Source + Infrastructure | formerly MolSSI | Currently @ Duke University

iqb-2024. Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking

81

pymolstar. A jupyter widget for the molstar viewer

11

acs-2023-notebooks. Jupyter Notebook

5

amber-dna-tutorial. An updated version of the deprecated DNA solvation tutorial

3

mdi-ani-driver. Python

2

molecool-1. Python

2

molssi_workshop. Starting folder for Python Data and Scrtipting workshop

2

MDI_AIMD_user_tutorial. Dockerfile

2

dpdPolymerBuilder. Python script which builds polymer chain systems for dpd simulation. Write LAMMPS data file

2

cookiecutter-cms. Python-centric Cookiecutter for Molecular Computational Chemistry Packages

2

cottrell-visualization-demos. Visualization of hydrogen atom orbitals using matplotlib and plotly.

2

psi4-anaconda-space. Dockerfile

1

mdtraj. An open library for the analysis of molecular dynamics trajectories

1

sermacs-2023. Jupyter Notebook

1

mdi-docs. New Sphinx-based docs for MDI

1

kraken-config.

1

molecool. This repo is pushed to exclusively by Claude Code

1

kraken. A docker application for molecular libraries

1

MDI_Mechanic. Python

1

rex_md_tutorial. Simple tutorial for running replica exchange on Infer

1

best-practices-2024. Python

1

msf2025. A demo project for the MolSSI Software Fellow Bootcamp

1

demo-book. TeX

1

molssi-hub. MolSSI Container Hub for Computational Molecular Science

1

mdtraj-netcdf. Jupyter Notebook

1

westpa. WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

1

molecool-fork. A reference repository for the MolSSI Best Practices Workshop.

1

database-tutorial-pt2. Python

1

MDI_lammps. C++

1

F24-biopchem. Centralizes materials & codespaces for the F24 offering of Biophysical Chemistry (CHE 303/L), taught by Dr. Dom Sirianni at Daemen University.

1

MDI_Driver_Cookiecutter. Cookiecutter for creating MDI Drivers

1

MDI_AIMD_Driver. Example Ab Initio Molecular Dynamics (AIMD) Driver for MDI

1

theochembp. Sample repo for theochem workshop

1

sss_2019_lessons. https://janash.github.io/sss_2019_lessons/

1

escip-filled. Jupyter Notebook

1

reddit_stocks. Python

1

recipe_recommender. Python

1

msf_2022b. Python

1

python-package-theme.

1
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