wiederm / endstate_correctionLinks
Endstate corrections from MM to QML potential
☆12Updated last year
Alternatives and similar repositories for endstate_correction
Users that are interested in endstate_correction are comparing it to the libraries listed below
Sorting:
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 10 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- OpenFF NAGL☆16Updated this week
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated 3 weeks ago
- ☆29Updated last month
- Standalone charge assignment from Espaloma framework.☆39Updated 11 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated last week
- 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
- Package for consistent reporting of relative free energy results☆39Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆13Updated 6 years ago
- MOPAC wrapper providing the PM6-ML correction☆16Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Robust Equilibration Detection☆22Updated 2 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆44Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 9 months ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 4 months ago
- ☆36Updated 9 months ago
- ☆29Updated last year
- OpenMM plugin to interface with XTB☆16Updated 4 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last week