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:
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated 3 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated last week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Endstate corrections from MM to QML potential☆12Updated last year
- OpenFF NAGL☆16Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- ☆36Updated 9 months ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Updated 3 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 11 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last month
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Interactive plotting of data annotated with molecule structures.☆12Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 10 months ago
- Robust Equilibration Detection☆22Updated 2 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆29Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- ☆44Updated 3 years ago
- the simple alchemistry test set☆9Updated 6 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago