team-mayes Goto Github PK
Name: Team Mayes & Blue
Type: Organization
Bio: Tools for molecular simulation
Name: Team Mayes & Blue
Type: Organization
Bio: Tools for molecular simulation
Python script for running aimless shooting with Amber
Demo of making a project from a cookiecutter template for che_696
Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.
Old version of ATESA, a Python program for automating Aimless Transition Ensemble Sampling and Analysis (ATESA) with the Amber molecular simulations package
Automatic CHARMM-GUI browser interaction with Python
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.
Best Practices document to be submitted to the Living Journal of Computational Molecular Science
Some example to help students make their own projects
Website for the ChemE data science course
Common Python functions and constants used in Team Mayes & Blue projects.
a home for utilities that are general file manipulation scripts (e.g. renaming files) and common methods for multiple scripts in gaussian_wrangler and md_wrangler
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Package of scripts to improve efficiency, accuracy, reproducibility, and reliability when using Gaussian to compute QM calculations
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Tools for Processing Computational Chemistry Data
Incomplete work on automated "in silico Enzyme Evolution"
A set of templating tools for generating and submitting Torque jobs
A variety of scripts to aid MD simulations, especially with Lammps.
Data for the python program used for the Pucker Project
Tools for QM projects in Team Mayes & Blue
Handy Python scripts for ChE344
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.