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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.

freesolv

Experimental and calculated small molecule hydration free energies

github_testing

for testing commands

jumos.jl

Julia toolbox for molecular simulations

md-simulator

An implementation of the Ewald summation method to simulate systems of charged particles.

molsim

The Molecular Dynamics teaching code.

need-for-speed

Test sets for Molecular simulation algorithms

planet-zarathustra

smirnoff99frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

yaff

Yaff is yet another force-field code