openforcefield / openff-sageLinks
Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
☆21Updated 2 months ago
Alternatives and similar repositories for openff-sage
Users that are interested in openff-sage are comparing it to the libraries listed below
Sorting:
- Absolute solvation free energy calculations with OpenFF and OpenMM☆24Updated 9 months ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆30Updated last year
- ☆30Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆24Updated 2 months ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Models trained on the SPICE dataset☆10Updated 2 years ago
- Quick and dirty protonation☆16Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆33Updated last week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆50Updated this week
- fastsolv python package, website, and paper code☆32Updated 2 weeks ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Endstate corrections from MM to QML potential☆13Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆29Updated 2 weeks ago
- ☆44Updated 3 years ago