Pinned Repositories
colours
colours are hard
dash-ngl
elementable
improper_orders
Which atom is central in your improper torsion?
lipyds
polymetrizer
psiresp
RESP with inter- and intra-molecular constraints in Psi4.
pycon-au-slides
UserGuide
User Guide for MDAnalysis
openff-nagl
OpenFF NAGL
lilyminium's Repositories
lilyminium/lipyds
lilyminium/dash-ngl
lilyminium/improper_orders
Which atom is central in your improper torsion?
lilyminium/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
lilyminium/investigating-ff-fitting-versions
lilyminium/2023-10-10_lipyd-example
lilyminium/absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
lilyminium/besmarts
A toolkit for data-driven force field design based on binary-encoded SMARTS
lilyminium/conda-forge-repodata-patches-feedstock
A conda-smithy repository for conda-forge-repodata-patches.
lilyminium/forcebalance
Systematic force field optimization.
lilyminium/gh-benchmarking
lilyminium/GrimoireLabDeployments
A repository of Grimoirelab deployment configs for various projects
lilyminium/lipidorderkit
lilyminium/mdanalysis-sphinx-theme-feedstock
A conda-smithy repository for mdanalysis-sphinx-theme.
lilyminium/mdtraj
An open library for the analysis of molecular dynamics trajectories
lilyminium/molesp
Generate and visualize the ESP at the surface of a molecule
lilyminium/nagl-am1bcc-model-fits
lilyminium/openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
lilyminium/openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
lilyminium/openff-nagl-feedstock
A conda-smithy repository for openff-nagl.
lilyminium/openff-nagl-models-feedstock
A conda-smithy repository for openff-nagl-models.
lilyminium/openff-stats
Stats for OpenFF software and FFs
lilyminium/openff-strike-team
Documentation of individual projects
lilyminium/qca-datasets-report
lilyminium/QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
lilyminium/scrapbook-projects
Random snippets and small projects
lilyminium/smee
Differentiably evaluate energies using SMIRNOFF force fields
lilyminium/snippets
lilyminium/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
lilyminium/valence-fitting