ipudu / awesome-molecular-dynamicsLinks
A curated list of awesome Molecular Dynamics libraries, tools and software.
☆119Updated 4 years ago
Alternatives and similar repositories for awesome-molecular-dynamics
Users that are interested in awesome-molecular-dynamics are comparing it to the libraries listed below
Sorting:
- Collective variables library for molecular simulation and analysis programs☆233Updated this week
- eChem: Jupyter book on theoretical chemistry☆108Updated 2 weeks ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆180Updated last month
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆169Updated last week
- Tinker: Software Tools for Molecular Design☆150Updated this week
- Conversion tool for molecular simulations☆213Updated last year
- molSimplify code☆198Updated last week
- An interactive structure/property explorer for materials and molecules☆157Updated 2 weeks ago
- Force fields produced by the Open Force Field Initiative☆161Updated last week
- VMD plugin for manipulating topology information☆40Updated 4 months ago
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 4 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆135Updated this week
- ☆74Updated 10 months ago
- Molecular Orbital PACkage☆159Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆150Updated last year
- Molecular structure optimizer☆126Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆93Updated 2 months ago
- AI-enhanced computational chemistry☆113Updated last week
- python simulation interface for molecular modeling☆99Updated 3 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆151Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆125Updated last month
- LiveCoMS GROMACS Tutorials Paper☆128Updated 6 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆274Updated last week
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆170Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- Gromacs to Lammps simulation converter☆86Updated last year
- Systematic force field optimization.☆154Updated 10 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆273Updated 3 weeks ago