Lnaden

Software Scientist at Molecular Software Sciences Institute Member of @MolSSI, Previous member of the @choderalab.

@MolSSI at Virginia Tech

Pinned Repositories

openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Language:Python247 38 36677
yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Language:Python178 23 75870
5e-monsters
Kobold Fight Club
Language:CSS0 1 00
ambermini
A stripped-down set of just antechamber, sqm, and tleap.
Language:C0 2 00
tutorial-pydantic
MolSSI Introduction to Pydanic example codes
Language:Python1 1 00
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Language:Python385 26 8789
covid
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
Language:HTML28 10 2549
QCFractal
A distributed compute and database platform for quantum chemistry.
Language:Python144 16 29247
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Language:C++1.5k 82 2.7k518

Lnaden's Repositories

Lnaden/tutorial-pydantic
MolSSI Introduction to Pydanic example codes
Language:Python1 1 00
Lnaden/5e-monsters
Kobold Fight Club
Language:CSS0 1 00
Lnaden/ani-driver-tutorial
Sphinx tutorial for SETCA 2024
Lnaden/azure-testing
A test repository to test azure devops CI in a non-production repo I can break
Language:Python1 0
Lnaden/base_chirpy
a basic chirpy ghio page for use for alchemistry
Language:Ruby1 0
Lnaden/conda-build
Commands and tools for building conda packages
Language:Python2 0
Lnaden/conda-dev-recipes
Conda development recipes (*-dev packages), built nightly by travis cron
Language:Python2 0
Lnaden/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Language:Python2 0
Lnaden/coolprec
Language:Python
Lnaden/covid
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
Lnaden/fah-alchemy
protein-ligand alchemical free energy calculations via Folding@Home
Language:Python0 0
Lnaden/ghatesting
Test Simple GitHub Action combinations and errors for personal and debug use
Lnaden/hugo
The world’s fastest framework for building websites.
Lnaden/mdi-ani-driver
Language:Python0 0
Lnaden/mdi-ani-workshop
Language:Python
Lnaden/molecool
Cool Molecule stuff
Language:Python1 0
Lnaden/molecool2024
Language:Python1 0
Lnaden/molecool_4_24
Language:Python1 0
Lnaden/open-data-registry
A registry of publicly available datasets on AWS
Language:Python
Lnaden/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Language:Python
Lnaden/periodic-table
Lnaden/pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR)
Language:Python
Lnaden/pymbar-feedstock
A conda-smithy repository for pymbar.
Language:Shell
Lnaden/python-package-best-practices
http://education.molssi.org/python-package-best-practices/
Lnaden/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Language:Python
Lnaden/QCEngine
A wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.
Language:Python2 0
Lnaden/QCFractal
A distributed compute and database platform for quantum chemistry.
Language:Python2 0
Lnaden/setup-miniconda
Set up your GitHub Actions workflow with conda via miniconda
Language:TypeScript1 0
Lnaden/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Language:Python
Lnaden/yank
GPU-accelerated calculation of ligand binding affinities in implicit and explicit solvent using alchemical free energy methodologies
Language:Python