QM Data Generation
All research related to generating QM datasets.
Technical issues should be documented here: Technical issues
Ongoing
Project | Summary | Driver | Status |
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Sampling conformers using MD to generate a maximally diverse set for force field fitting | @Pavan Behara | On hold | |
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 |
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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 | |
Boron parameters in force fields
| Computing boron data for fitting parameters | @Joshua Horton | Complete |