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academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

antefoyer

Antechamber plugin to foyer and support for the GAFF forcefield

article_templates

Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)

atools

basic_simulation_training

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.

bayesian-stats-modelling-tutorial

How to do Bayesian statistical modelling using numpy and PyMC3

calculator

A simple Python package including a simple calculator class

cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.

commpare

Comparing Molecular Mechanics Potential Energies

cookiecutter-compchem

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

cybercamp

Rapid overview of molecular simulation

dftbplus

DFTB+ general package for performing fast atomistic simulations

doom-emacs

An Emacs framework for the stubborn martian hacker

ele

A lightweight package with the periodic table of the elements

enigmatica6

The official repository and issue-tracker for Enigmatica 6

example_molecules

forcefield_template

foyer

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

foyer-feedstock

A conda-smithy repository for foyer.

foyer_tutorials

A set of tutorials to introduce new users to Foyer

garnett

Collection of file parsers and writers for particle trajectory formats used by the Glotzer Group.

git_tutorial

gixstapose

An interactive structure viewer alongside its simulated diffraction pattern

gmso

Flexible storage of chemical topology for molecular simulation

gmso-feedstock

A conda-smithy repository for gmso.

gromacs_project

intermol

Conversion tool for molecular simulations

journal_information

Information and documents supporting the work of the Living Journal of Computational Molecular Sciences (LiveCoMS)

lammps_thermo

Lightweight class to extract and manipulate thermo info from lammps log files

latticebuildernotebook

Access to Notebook for example of lattice builder