bradendkelly Goto Github PK
Name: Braden
Type: User
Bio: A Knight who says Ni. BSc. MSc. Chemical Engineering PhD. Biophysics I try to code in Julia. I like molecular simulation and thermodynamics.
Location: Grande Prairie, Alberta
Name: Braden
Type: User
Bio: A Knight who says Ni. BSc. MSc. Chemical Engineering PhD. Biophysics I try to code in Julia. I like molecular simulation and thermodynamics.
Location: Grande Prairie, Alberta
Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
A Computational Chemistry DataBase
OFFICIAL: AnteChamber PYthon Parser interfacE
Supporting information for the paper Alchemical Hydration Free Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Approach by Braden Kelly and William R. Smith
the simple alchemistry library
Supporting Information for the publication "A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed--Charge Force Fields: Alchemically Polarized Charges." by Braden D. Kelly and William R. Smith, 2020
Cassandra is a Monte Carlo package to conduct atomistic simulations.
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Atoms-in-molecules density partitioning schemes based on stockholder recipe
Systematic force field optimization.
Python library for Gaussian basis function evaluation & integrals
for testing commands
Python GUI program for a quick estimation of physicochemical properties of molecules.
Simple python codes for kinetic monte carlo
Toy Monte Carlo codes that one day will become sophisticated
Simulation code for rigid polyatomic mixtures written in Julia. Uses bare coulomb, Wolf or Ewald summation for electrostatics.
Molecular simulation in Julia
A Python package for multipole expansions of electrostatic or gravitational potentials
OpenMM is a toolkit for molecular simulation using high performance GPU code.
OpenSAFT provides a framework for the development and use of the Statistical Associating Fluid Theory (SAFT) family of equations.
Obtaining SAFT-VR Mie parameters from ab initio calculations in ORCA
Some examples of using pymatgen code
Python programs and data files for "Introduction to Python for Science and Engineering" by David J. Pine
Simulation code for rigid polyatomic mixtures written in Julia. Uses bare coulomb, Wolf or Ewald summation for electrostatics.
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.