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checkensemble

This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.

clean-code-in-python

Clean Code in Python, published by Packt

coder

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

cplusplusthings

C++那些事

cppcoreguidelines

The C++ Core Guidelines are a set of tried-and-true guidelines, rules, and best practices about coding in C++

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.

feasst

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods.

forcebalance

Systematic force field optimization.

fortran-examples

A teach by example Fotran tutorial, emphasizing numerical methods for scientists.

foyer

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

freud

Mirror of freud project on bitbucket

genice

A swiss army knife to generate proton-disordered ice structures for GROMACS.

gmso

Flexible storage of chemical topology for molecular simulation

hmcwithlammps

hoomd-blue

HOOMD-blue is a general-purpose particle simulation toolkit. It scales from a single CPU core to thousands of GPUs.

jgcoder.github.io

create personal website at: https://zenglix.github.io/

mathematical-python

Introduction to Mathematical Computing with Python and Jupyter

mbuild

A hierarchical, component based molecule builder

mml-book.github.io

Companion webpage to the book "Mathematics For Machine Learning"

nelder-mead

C implementation of the Nelder-Mead method for unconstrained optimisation

nelder-mead-1

An implementation of the Nelder-Mead simplex method.

potfit

potfit force-matching code

pyequion2

Pure python package for electrolyte equilibrium calculation

pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

python

All Algorithms implemented in Python

python-100-days

Python - 100天从新手到大师

pythondatasciencehandbook

Python Data Science Handbook: full text in Jupyter Notebooks

software-development

A primer on software development best practices for computational chemistry

sorting-visualizer

Some python scripts which can visualize several famous sorting algorithms and generate the animations via Matplotlib.

sphinx-with-markdown

This is an exploration of using Sphinx with Markdown