JH – QC submission and pull-down is mostly in
JH – When you do calculations in QCEngine, you use the QCSchema. For MM scans, we can fill in CMILES as an extra data field. But it’s trouble when we’ve ALREADY submitted a molecule for QM, and then we want to do MM, since we can’t modify the already-existing molecule.
Mobley will contact Thompson and Hahn to coordinate a time to set up MM energy calculation environments
HX – We looked into connectivity rearrangements and found it to be in roughly 10 in several thousands
JW – We should have an exmaple fo doign this filtering in QCSubmit examples
DM – We may have an especially nasty dataset because we enumerate tautomers.
HX – Where can we get these tools?
HX – We’re interested in trying out virtualsites as well
DM – We’ll support virtualsites soon. Any suggestions on where to put them?
HX – We’ll publish our initial findings in September.
JH – Are virtualsites fit to molecular ESP? Gas phase ESP?
HX – Yes, not gas phase yet, but we may introduce a scaling factor
… discussion about gas phase qm and fitting …
HX – Using OpenFF data for most properties, HVap from CRC handbooks, about 1000 data points.
Relevant links to physical property fitting: