alchemistry / alchemical-best-practicesLinks
Best practice document for alchemical free energy calculations going to livecoms journal
☆76Updated this 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
- Package for consistent reporting of relative free energy results☆39Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- OpenMM plugin to interface with PLUMED☆68Updated 6 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆39Updated last year
- 📐 Symmetry-corrected RMSD in Python☆102Updated last week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆29Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆33Updated last week
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last week
- ☆56Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- psi4+RDKit☆102Updated 4 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- Force Fields☆64Updated 7 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 3 years ago
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- ☆30Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month
- LoQI: Low Energy QM Informed Conformer Generation☆35Updated 3 weeks ago
- ☆65Updated last month
- A fast solver for large scale MBAR/UWHAM equations☆39Updated last year