atbogetti Goto Github PK

atbogetti.github.io

data_coding_exercise

A repository containing my scripts and outputs for the data coding exercise.

dotfiles

Configuration files for my linux desktops

drugui

Druggability Suite

lpath

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

ltchong.github.io

machine-learning

Machine learning for hybrid QM/MM simulations run with the weighted ensemble strategy

mdlearn

Machine learning for molecular dynamics

meld

Modeling with limited data

odld

A simple tests system for WESTPA testing and debugging

pathway_class_finder

Workflow for using pattern matching to identify distinct pathway classes from WE simulations

prody

A Python Package for Protein Dynamics Analysis

rhapsody

Python program, based on Prody, for pathogenicity prediction of human missense variants

user_submitted_scripts

Example scripts for WESTPA submitted by users

wepy

Weighted Ensemble simulation framework in Python

westpa

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

westpa2_tutorials

Tutorials and additional documentation for the WESTPA 2.0. (For future LiveCoMS Tutorial Paper)

westpa_post_sim_recycling

A script that can recycle post-WE simulation.

westpa_resamplers

A collection of resamplers for the weighted ensemble software package WESTPA

westpa_tutorials

Tutorials and additional documentation for the WESTPA suite

westpasetupwizard

A Jupyter Notebook script dedicated to helping users more easily setup a WESTPA simulation.

westpatools

A python-based suite of analysis and visualization for WESTPA.