Molecular Simulation Python Packages

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

692K 2K 830

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

28K 236 39

physical-validation

Physical validation of molecular simulations

10K 64 21

torchani

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.

8K 543 137

mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

5K 2K 830

spindry

Low-cost host-guest conformer generation

5K 1 0

mchammer

Implementation of cheap Monte Carlo optimisation of bonds in molecules

5K 12 1

quantumtuna

A streamlined quantum chemistry program for atoms and diatomics.

4K 2 0

mbuild

A hierarchical, component based molecule builder

3K 214 80

westpa

WESTPA is a package for constructing and running stochastic simulations using the "weighted ensemble" approach of Huber and Kim (1996).

3K 214 61

foyer

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

3K 141 79

qc-iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

3K 162 55

hotpot-zzy

A python package designed to communicate among various chemical and materials calculational tools

2K 15 1

deerpredict

Software for the prediction of DEER and PRE data from conformational ensembles.

1K 14 4

adaptivepele

Enhanced sampling of molecular simulations

622 16 15

iodata

Python Input and Output Library for Quantum Chemistry.

402 162 55

rcbs-py

RCBS.py (Reactivity of Chemical and Biochemical Systems) is a Python package that contains several scripts, functions and classes that simplify the analysis of chemical and biochemical simulations.

328 3 0

cgexplore

No description available

270 1 1