openforcefield / openff-benchmarkLinks
Comparison benchmarks between public force fields and Open Force Field Initiative force fields
☆10Updated 2 years ago
Alternatives and similar repositories for openff-benchmark
Users that are interested in openff-benchmark are comparing it to the libraries listed below
Sorting:
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- Advanced toolkit for binding free energy calculations☆33Updated 2 weeks ago
- ☆22Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆44Updated 3 years ago
- Robust Equilibration Detection☆25Updated last week
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆24Updated 9 months ago
- ☆39Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆29Updated this week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated last week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated 2 weeks ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 9 months ago
- Useful Collective Variables for OpenMM☆14Updated last year
- ☆30Updated last month
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Updated 5 months ago
- Endstate corrections from MM to QML potential☆13Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated 2 weeks ago