xiki-tempula

rocklinc

A python module for performing Rocklin Correction.

absolv

Absolute solvation free energy calculations with OpenFF and OpenMM

admin-requests

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.

BioSimSpace

Code and resources for the EPSRC BioSimSpace project.

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

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.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

openff-bespokefit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

pandas

Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more

protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

pymbar-feedstock

A conda-smithy repository for pymbar.

pyresp2

RESP2 charge derviartion based on conformational ensembles

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration

qforce

qforce_examples

SAMPL8

Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges

sander-mlmm

A simple interface to allow electostatic embedding of machine learning potentials in sander.

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

torsiondrive

Dihedral scanner with wavefront propagation