tcmoore3

permeability

scripts to help calculate permeability

timplotlib

Some plotting functions I commonly use

block_avg

Block averaging scripts so I don't rewrite them every time

cool-bash-stuff

A collection of useful (and cool!) bash scripts

marble-dashboard

marble-dashboard

foyer

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

gromacs

Public/backup repository of the gromacs molecular simulation toolkit

groupy

pythonized group code

hands-on-with-slate

Slate is a platform-as-a-service offering for OLCF users to run service-type workloads

harry_potter_german_words

Word frequency analysis to help read Harry Potter und der Stein der Weisen (in German)

hoomd-feedstock

A conda-smithy repository for hoomd.

hoomd-funcs

Some helper functions for my simulations in hoomd

linear_solver

Solve systems of linear equations

lipids

My CG lipids

lit-review-email

Template for lit review reminder email

mbuild

mBuild is a component based molecule builder tool that relies on equivalence relations for component composition.

mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

mpi-tutorial

mpitutorial

MPI programming lessons in C and executable code examples

msibi

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

msibi_utils

Some simple functions for analyzing MSIBI results.

ObitScraper

olcf-user-docs

Sources for the Oak Ridge Leadership Computing Facility User Documentation

puzzles

rc-files

rc files

software-development

A primer on software development best practices for computational chemistry

tcmoore3.github.io

My webpage

test

timtools

vmd-scripts

useful vmd scripts