mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods
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Updated
May 23, 2024 - Python
mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods
Nix expressions for HPC/Quantum chemistry software packages
Python tools for automating routine tasks encountered when running quantum chemistry computations.
[WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science
Super-fast Distortion Interaction analysis( or Activation strain analysis ) with AIMNet2 calculator
A curated list of Python packages related to chemistry
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Web pages for SEAMM
A deep learning package for many-body potential energy representation and molecular dynamics
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Fast and simple way to electronic structure methods.
A distributed compute and database platform for quantum chemistry.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Powerful, efficient particle trajectory analysis in scientific Python.
An interoperable Python framework for biomolecular simulation.
Molecular frequency-dependent response properties for arbitrary operators
Parsers and algorithms for computational chemistry logfiles
An optimizer for quantum chemical calculation including artificial force induced reaction method
Python package to aid materials design and informatics
Package to parse Basis Sets from Basis Set Exchange API
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