https://github.com/lilyminium/psiresp

RESP with inter- and intra-molecular constraints in Psi4.

atomic-charges molecular-dynamics psi4 python

Last synced: 14 Apr 2025

https://github.com/lilyminium/lipyds

Last synced: 14 Apr 2025

https://github.com/lilyminium/dash-ngl

Last synced: 14 Apr 2025

https://github.com/lilyminium/pycon-au-slides

Last synced: 05 Dec 2024

https://github.com/lilyminium/polymetrizer

Last synced: 06 Apr 2025

https://github.com/lilyminium/improper_orders

Which atom is central in your improper torsion?

Last synced: 26 Mar 2025

https://github.com/lilyminium/cookiecutter-openff

Last synced: 26 Mar 2025

https://github.com/lilyminium/elementable

Last synced: 06 Apr 2025

https://github.com/lilyminium/colours

colours are hard

Last synced: 26 Mar 2025

https://github.com/lilyminium/cookiecutter-mdkit

Cookiecutter for add-on packages for MDAnalysis

Last synced: 26 Mar 2025

https://github.com/lilyminium/pdb-highlighter

Last synced: 26 Mar 2025

https://github.com/lilyminium/atb_api

Last synced: 26 Mar 2025

https://github.com/lilyminium/investigating-ff-fitting-versions

Last synced: 26 Mar 2025

https://github.com/lilyminium/compile-settings

Installation notes for computational chemistry packages

Last synced: 26 Mar 2025

https://github.com/lilyminium/qmtools

Last synced: 26 Mar 2025

https://github.com/lilyminium/nbminium

Last synced: 26 Mar 2025

https://github.com/lilyminium/scrapbook

Random odds and ends

Last synced: 26 Mar 2025

https://github.com/lilyminium/parsnip

Last synced: 26 Mar 2025

https://github.com/lilyminium/openff-strike-team

Documentation of individual projects

Last synced: 26 Mar 2025

https://github.com/lilyminium/text-framing

Make cute framed, centered text headers.

Last synced: 26 Mar 2025

https://github.com/lilyminium/nagl-am1bcc-model-fits

Last synced: 26 Mar 2025

https://github.com/lilyminium/my-mac-env

I'll be sad without these

Last synced: 26 Mar 2025

https://github.com/lilyminium/openff-stats

Stats for OpenFF software and FFs

Last synced: 26 Mar 2025

https://github.com/lilyminium/cendol

Last synced: 26 Mar 2025

https://github.com/lilyminium/rdkit_utilities

Last synced: 26 Mar 2025

https://github.com/lilyminium/scrapbook-projects

Random snippets and small projects

Last synced: 26 Mar 2025

https://github.com/lilyminium/ase

Last synced: 26 Mar 2025

https://github.com/lilyminium/valence-fitting

Last synced: 26 Mar 2025

https://github.com/lilyminium/blog

Last synced: 26 Mar 2025

https://github.com/lilyminium/lilyminium.github.io

Last synced: 26 Mar 2025

https://github.com/lilyminium/shutils

Shell utilities for Zsh and Bash

Last synced: 26 Mar 2025

https://github.com/lilyminium/qca-datasets-report

Last synced: 26 Mar 2025

https://github.com/lilyminium/openff-images

Docker images for OpenFF projects

Last synced: 03 Mar 2025

https://github.com/lilyminium/mda-userguide-dev

Last synced: 26 Mar 2025

https://github.com/lilyminium/interchange-simulations

Last synced: 31 Mar 2025

https://github.com/lilyminium/protein-ff-fits

Last synced: 20 Mar 2025