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absolv

Absolute solvation free energy calculations with OpenFF and OpenMM

acpype

Automatically exported from code.google.com/p/acpype

admin-requests

alchemicalitp

The Gromacs itp file parser and writer for multi-step alchemical transformation.

alchemlyb

the simple alchemistry library

alchemlyb-feedstock

A conda-smithy repository for alchemlyb.

alchemtest

the simple alchemistry test set

ambertools-feedstock

A conda-smithy repository for ambertools.

applied-dl

A collection of materials for a new course being taught in Spring 2019.

arc-python-hpc

arc-python-solutions

bash-tutorial

Bash 教程

basis_set_exchange

A repository for quantum chemistry basis sets

biosimspace

Code and resources for the EPSRC BioSimSpace project.

cg2at

Conversion of martini 2 to atomistic (complete rewrite of the original CG2AT)

colt

Simple, extensible tool to create commandline interfaces and filebased user inputs

conda-forge-pinning-feedstock

A conda-smithy repository for conda-forge-pinning.

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

endstate_correction

Endstate corrections from MM to QML potential

flamel

A plugin based free energy estimation tool using alchemlyb

fragment-opt-abfe-benchmark

Benchmark set for absolute binding free energy calculations of fragment optimisations

gmx_lipid17.ff

a gromacs port of the amber lipid force field LIPID17

griddataformats

GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.

gromacs-feedstock

A conda-smithy repository for gromacs.

heterogeneity_identifier

A program which identifies the time when a mode change happens.

inflateorg

Inflate or shrink the membrane to resolve clash between membrane and protein.

intermol

Conversion tool for molecular simulations

martinitools

martinize.py

Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.