alchemistry / alchemlyb
the simple alchemistry library
☆214Updated this week
Alternatives and similar repositories for alchemlyb
Users that are interested in alchemlyb are comparing it to the libraries listed below
Sorting:
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆127Updated 11 months ago
- Force fields produced by the Open Force Field Initiative☆148Updated 3 weeks ago
- Describe and apply transformation on molecular structures and topologies☆112Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆133Updated last month
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆151Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆185Updated last year
- A Python package for calculating molecular features☆172Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆252Updated last month
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆144Updated 2 weeks ago
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago
- Conversion tool for molecular simulations☆198Updated 11 months ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated last week
- Scoring of shape and ESP similarity with RDKit☆215Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆145Updated 8 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆168Updated 2 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆274Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆188Updated last year
- Benchmark set for relative free energy calculations.☆105Updated 11 months ago
- OpenMM plugin to interface with PLUMED☆66Updated 2 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆296Updated 2 weeks ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆227Updated 3 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆109Updated 2 weeks ago
- High level API for using machine learning models in OpenMM simulations☆106Updated 2 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆341Updated 2 weeks ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆146Updated 2 months ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆114Updated 6 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆76Updated last year
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆234Updated 2 weeks ago
- molSimplify code☆189Updated this week
- ☆125Updated last year