Participants
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Disclaimer: Missed noting some of the discussion on fingerprints
Discussion
DLM: Let’s continue the discussion on gradients from ff-release call
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DLM/CB: Okay, you may try to use Victoria Lim’s scripts from benchmarkff where she compares the conformer energies with different forcefields, this is exactly the same thing except you’re using AM1 and XTB.
Another avenue to look at is WBOs from XTB and AM1, and how fast XTB is compared to AM1. Even though AM1 gives a crappy wavefunction BCC helps in correcting some of the charges. It would be good to know how XTB performs here.
JM: Okay, sounds good.
Action items
- Simon Boothroyd will help Pavan Behara with visualization of molecules from gradient analysis
- Trevor Gokey and Pavan Behara will sync up on bringing his fingerprints work into the analysis
- Jessica Maat (Deactivated) will check Lim’s scripts on comparison of conformer energies
- Jessica Maat (Deactivated) will check on wbo calculation using XTB, and compare it with AM1
- Jessica Maat (Deactivated) will track the new congeneric datasets submitted to qca