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chemcoord

A python module for manipulating cartesian and internal coordinates.

esp-surface-generator

Generate electrostatic potential surfaces using the output from Astex's ESP_DNN method

esp_dnn

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

feptk

gufe-forcelab

grand unified free energy by OpenFE

hessfitpsi4

llama

Inference code for Llama models

mdtraj

An open library for the analysis of molecular dynamics trajectories

modseminario

Contains the modified Seminario method program along with set of example files.

msm_qcarchive

Calculating Modified Seminario Method Bond and Angle parameters from QCArchive

namd

namd-nnpmm

python scripts for machine learning potentials

openfe-forcelab

The Open Free Energy toolkit

openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

openmmtools-forcelab

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

psifrec

Torsion force field parameters from Psi4 frequency calculation

pymm-forcelab

A Python program for QM/MM Simulations based on the Perturbed Matrix Method

qubekit

Quantum Mechanical Bespoke Force Field Derivation Toolkit

resp

A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4

seminario

Tool to compute bond and angle force field parameters with the Seminario method