alchemistry / alchemical-best-practicesLinks
Best practice document for alchemical free energy calculations going to livecoms journal
☆77Updated 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 month
- Package for consistent reporting of relative free energy results☆39Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆104Updated 3 weeks ago
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last month
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated this week
- ☆65Updated 2 months ago
- Force Fields☆65Updated 8 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆30Updated 2 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆39Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- ☆56Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆24Updated this week
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- ☆30Updated last month
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- psi4+RDKit☆102Updated 4 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 2 weeks ago