alchemistry / alchemical-best-practicesLinks
Best practice document for alchemical free energy calculations going to livecoms journal
☆74Updated last week
Alternatives and similar repositories for alchemical-best-practices
Users that are interested in alchemical-best-practices are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆39Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- ☆22Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- ☆37Updated 10 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆71Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆125Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- 📐 Symmetry-corrected RMSD in Python☆98Updated 2 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- psi4+RDKit☆101Updated 2 months ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- ☆54Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- ☆29Updated last month
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year