Pinned Repositories
3d-ewald-summation
3D_Ewald Summation for water molecules including Energy, Forces and Virial
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
Blue-Sky-Monte-Carlo
BS Monte Carlo - Python with Numba acceleration for energy loop calls
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
coursera-test
coursera test repository
Cube-Toolz
Python tool to manipulate Gaussian cube files
EmDee
EmDee: A Molecular Dynamics Laboratory
EwaldSummation
Final project for the Computational Sciences Seminar
examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Need-For-Speed
Test sets for Molecular simulation algorithms
Zarasthustra's Repositories
Zarasthustra/3d-ewald-summation
3D_Ewald Summation for water molecules including Energy, Forces and Virial
Zarasthustra/EwaldSummation
Final project for the Computational Sciences Seminar
Zarasthustra/Need-For-Speed
Test sets for Molecular simulation algorithms
Zarasthustra/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
Zarasthustra/Blue-Sky-Monte-Carlo
BS Monte Carlo - Python with Numba acceleration for energy loop calls
Zarasthustra/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Zarasthustra/coursera-test
coursera test repository
Zarasthustra/Cube-Toolz
Python tool to manipulate Gaussian cube files
Zarasthustra/EmDee
EmDee: A Molecular Dynamics Laboratory
Zarasthustra/examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Zarasthustra/FreeSolv
Experimental and calculated small molecule hydration free energies
Zarasthustra/github_testing
for testing commands
Zarasthustra/Jumos.jl
Julia toolbox for molecular simulations
Zarasthustra/md-simulator
An implementation of the Ewald summation method to simulate systems of charged particles.
Zarasthustra/MolSim
The Molecular Dynamics teaching code.
Zarasthustra/planet-zarathustra
Zarasthustra/smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
Zarasthustra/yaff
Yaff is yet another force-field code