2020-04-08 Meeting notes

Date

Apr 8, 2020

Item	Notes

Item	Notes
Derivaties	if you can represent the system as an array and take the derivates wit respect to other variables, you can get interesting things (w/r/t positions is force, w/r/t parameters is used for tuning, etc.)

Should the API support changing SMARTS?

No, because changing a SMARTS would require re-parameterizing the system (since the changed SMARTS MIGHT still cover some of the same groups, but MIGHT no longer match some, and it would be unknown which other parameter should be applied to those. The only way to determine
~if a system’s SMARTS is modified, it would need to be re-parametrized (i.e. fed back through the toolkit)~
No