GrossfieldLab / loosLinks
LOOS: a lightweight object-oriented structure analysis library
☆126Updated last month
Alternatives and similar repositories for loos
Users that are interested in loos are comparing it to the libraries listed below
Sorting:
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 6 years ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆209Updated last week
- Sire Molecular Simulations Framework☆96Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- OpenMM plugin to interface with PLUMED☆72Updated last month
- Describe and apply transformation on molecular structures and topologies☆128Updated last week
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆72Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 3 weeks ago
- Physical validation of molecular simulations☆57Updated 2 months ago
- An open set of tools for automating tasks relating to small molecules☆68Updated 4 years ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆183Updated 3 months ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated this week
- LiveCoMS GROMACS Tutorials Paper☆133Updated 6 years ago
- Biomolecular simulation trajectory/data analysis.☆162Updated 3 weeks ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- Force fields produced by the Open Force Field Initiative☆172Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆132Updated last month
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆145Updated last week
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆38Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- a python package for the interfacial analysis of molecular simulations☆93Updated 3 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆192Updated 2 years ago
- Weighted Ensemble simulation framework in Python☆58Updated 2 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Systematic force field optimization.☆156Updated last year
- ☆58Updated last week
- An application for configuring and running simulations with OpenMM☆75Updated last month
- Installable VMD as a python module☆147Updated 6 months ago
- How to analyze molecular dynamics data with PyEMMA☆81Updated 6 years ago
- Experimental and calculated small molecule hydration free energies