Excited-state QM/MM #8
Description
Get mudslide ready for excited-state QM/MM simulations.
One of the challenges is that Turbomole currently only computes point charge forces from a single electronic density. That means QM/MM can only run in a mode where only one excited-state force is computed at a time. Thus, mudslide needs to be extended to pass the active state to the model.
- QM/MM for the ground state
- pass active state information to
model.compute()function through one of the keyword arguments - update
$exoptdatagroup to compute the correct state - keep track of which excited-state is being computed when populating
model._force - check that excited-state forces include point charge terms by finite difference