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Colin E Bunner's Projects

colinebunner.github.io icon colinebunner.github.io

Making the world a better place through shameless self-promotion and idiosyncratic engagement with the internet at large.

foyer icon foyer

A package for atom-typing as well as applying and disseminating forcefields

mc3s-pywrapper icon mc3s-pywrapper

A set of Python tools for organizing and running Monte Carlo simulations with the MCCCS-MN code.

mosdef-cp2k-writer icon mosdef-cp2k-writer

Python interface and simulation control engine that will enable scripted control and better documentation of CP2K simulations in accord with the goals of the CSSI MoSDeF project.

numerical-problems icon numerical-problems

A git repo for storing my code to answer random numerical problems, almost all of which will be geared towards statistical mechanics.

scattering icon scattering

Functions for analyzing molecular simulations according to scattering experiments

swm4-dp-mc icon swm4-dp-mc

A Monte Carlo code to simulate the simulate the SWM4-DP water model in the canonical ensemble with ANES-MC for the electronic degrees of freedom

tensoap icon tensoap

Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)

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