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Braden (BradenDKelly)

BradenDKelly

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Location:Grande Prairie, Alberta

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Braden's repositories

KineticMonteCarlo

Simple python codes for kinetic monte carlo

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3rd_workshop_advanced_sampling

Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling

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acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

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Alchemical-Free-Energy-OTFP

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

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alchemlyb

the simple alchemistry library

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Cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.

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gbasis

Python library for Gaussian basis function evaluation & integrals

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iodata

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QuixoticSimulating

Simulation code for rigid polyatomic mixtures written in Julia. Uses bare coulomb, Wolf or Ewald summation for electrostatics.

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AutoDiff_md.jl

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crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

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DFT-MASTANI-School-IISER-Pune-2014

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forcebalance

Systematic force field optimization.

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github_testing

for testing commands

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Make-Monte-Carlo-Great-Again

Toy Monte Carlo codes that one day will become sophisticated

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MetropolisMonteCarlo

Simulation code for rigid polyatomic mixtures written in Julia. Uses bare coulomb, Wolf or Ewald summation for electrostatics.

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Molly.jl

Molecular simulation in Julia

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Molsim_workflow

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openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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OpenSAFT.jl

OpenSAFT provides a framework for the development and use of the Statistical Associating Fluid Theory (SAFT) family of equations.

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ORCA_SAFT

Obtaining SAFT-VR Mie parameters from ab initio calculations in ORCA

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python-scieng-public

Python programs and data files for "Introduction to Python for Science and Engineering" by David J. Pine

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qforce

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Random-Snippets

Python and Julia codes mostly, and some bash I imagine

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ReactionMechanismSimulator.jl

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

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real-space-electrostatic-sum

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SlowQuant

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Supplementary_Information

Storage for Supplementary Information of papers.

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Testing_Git_Commands

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yaehmop

Yet Another extended Hueckel Molecular Orbital Package

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