ipudu / awesome-molecular-dynamics
A curated list of awesome Molecular Dynamics libraries, tools and software.
☆100Updated 3 years ago
Related projects: ⓘ
- eChem: Jupyter book on theoretical chemistry☆85Updated last week
- Conversion tool for molecular simulations☆186Updated 3 months ago
- Molecular Orbital PACkage☆117Updated last week
- molSimplify code☆168Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆103Updated 2 weeks ago
- Tool to build force field input files for molecular simulation☆140Updated 6 months ago
- Molecular structure optimizer☆111Updated last year
- A hierarchical, component based molecule builder☆171Updated last week
- python simulation interface for molecular modeling☆87Updated 2 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆122Updated 2 weeks ago
- Collective variables library for molecular simulation and analysis programs☆201Updated this week
- ☆100Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆152Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆144Updated 2 months ago
- Packmol - Initial configurations for molecular dynamics simulations☆220Updated last month
- A package for atom-typing as well as applying and disseminating forcefields☆119Updated this week
- i-PI: a universal force engine☆220Updated last week
- Classical molecular simulation code☆123Updated 2 months ago
- Software Suite for Advanced General Ensemble Simulations☆82Updated last year
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆195Updated 3 weeks ago
- Tinker: Software Tools for Molecular Design☆130Updated 2 weeks ago
- a python package for the interfacial analysis of molecular simulations☆78Updated last week
- Gromacs to Lammps simulation converter☆65Updated 9 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆245Updated last week
- Force fields produced by the Open Force Field Initiative☆129Updated last week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆150Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆91Updated 3 weeks ago
- the simple alchemistry library☆191Updated this week
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆131Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆127Updated 2 months ago