QM Data Generation
All research related to generating QM datasets.
Technical issues should be documented here: https://openforcefield.atlassian.net/wiki/spaces/FF/pages/2247786497
Ongoing
Project | Summary | Driver | Status |
|---|---|---|---|
https://openforcefield.atlassian.net/wiki/spaces/FF/pages/2095874059 | Sampling conformers using MD to generate a maximally diverse set for force field fitting | @Pavan Behara | On hold |
https://openforcefield.atlassian.net/wiki/spaces/FF/pages/2592505889 | Supplementing ESP datasets with molecules containing iodine |
| Not started |
| Fragments of the PDB/CCD and a DNA dataset |
| Not started |
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Past
Project | Summary | Driver | Status |
|---|---|---|---|
| Benchmarking different levels of QM theory to achieve the best balance between computational expense and accuracy | @Pavan Behara | Complete |
| Generation of a TorsionDrive dataset using scaffolds and substituents | @Hyesu Jang | Complete |
| Whether using constraints vs restraints on atoms generates artificially high energy barriers | @Chapin Cavender | Complete |
| Computing boron data for fitting parameters | @Joshua Horton | Complete |