jeremyleung521 Goto Github PK

advent_of_code2022

advent_of_code2023

Advent of Code2023 Attempts

basic_nacl_complete

bdpa_scripts

A repository with relevant scripts for the BdpA paper.

bootcamp_2023

A sample package for MSF 2023 bootcamp.

code_examples

A bunch of code examples

end-to-end-ai-for-science

This repository containts materials for End-to-End AI for Science

fundamental_pathways

A collection of scripts for finding the "fundamental" pathways in a weighted ensemble simulation

h2p-quickstart

Quick start script for H2P

jeremyleung521.github.io

lpath

A user-friendly, Python tool for clustering pathways from molecular dynamics simulations.

mdance

MDANCE is a flexible n-ary clustering package for all applications.

mdlearn

Machine learning for molecular dynamics

mdltraj

An (Trimmed down) open library for the analysis of molecular dynamics trajectories

mdtraj

An open library for the analysis of molecular dynamics trajectories

mdtraj-feedstock

A conda-smithy repository for mdtraj.

molecool

A very cool molecular visualizer

msm_we

npcuda-example

Example python (numpy) -- CUDA installable package with a C-extension library

odld

A simple tests system for WESTPA testing and debugging

odld_dw

A simple double-well system for WESTPA testing and debugging

periodic-table

psc-workshop

simple-proteinlike-msm

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

synd

Library for easily creating and using highly efficient, arbitrarily complex synthetic dynamics models

test-hdf5

webng

A set of tools to simplify the weighted ensemble sampling of BioNetGen rule-based simulations.

westpa

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

westpa-feedstock

A conda-smithy repository for westpa.