mosdef-hub / mbuild
A hierarchical, component based molecule builder
☆171Updated last week
Related projects: ⓘ
- A package for atom-typing as well as applying and disseminating forcefields☆119Updated this week
- Conversion tool for molecular simulations☆186Updated 3 months ago
- Collective variables library for molecular simulation and analysis programs☆201Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆103Updated 2 weeks ago
- molSimplify code☆168Updated this week
- a python package for the interfacial analysis of molecular simulations☆78Updated last week
- Molecular Orbital PACkage☆117Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆152Updated 2 months ago
- Software Suite for Advanced General Ensemble Simulations☆82Updated last year
- Systematic force field optimization.☆144Updated 3 weeks ago
- 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
- Molecular structure optimizer☆111Updated last year
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆140Updated this week
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆122Updated 2 weeks ago
- Packmol - Initial configurations for molecular dynamics simulations☆220Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆309Updated this week
- Tool to build force field input files for molecular simulation☆140Updated 6 months ago
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆100Updated 3 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆245Updated last week
- python simulation interface for molecular modeling☆87Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆179Updated 9 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆235Updated 3 weeks ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆169Updated this week
- A repository for quantum chemistry basis sets☆153Updated this week
- Python Library for Automating Molecular Simulations☆64Updated this week
- A python module for manipulating cartesian and internal coordinates.☆71Updated 4 months ago
- Biomolecular simulation trajectory/data analysis.☆134Updated 2 weeks ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆133Updated 2 weeks ago