openforcefield / openff-benchmark
Comparison benchmarks between public force fields and Open Force Field Initiative force fields
☆10Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for openff-benchmark
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated last week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated 2 weeks ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated this week
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆23Updated 4 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆14Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- ☆26Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆24Updated this week
- OpenFF NAGL☆14Updated last week
- Advanced toolkit for binding free energy calculations☆31Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- the simple alchemistry test set☆9Updated 4 months ago
- ☆41Updated 2 years ago
- The MDAnalysis Toolkits Registry☆17Updated this week
- ☆32Updated 2 months ago
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆32Updated last week
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Updated 3 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 2 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 6 months ago
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆18Updated 9 years ago