QM/MM time-dependent DFT simulations

From: jing liang (jingliang2015_at_gmail.com)
Date: Fri Aug 12 2022 - 15:23:39 CDT


I wonder if there are any guidelines or published works about the usage
of NAMD in QM/MM simulations by using the TD DFT method? After
doing a search, I found some works but they used TD DFT on small
molecules and NAMD was used only to obtain the initial structures.
Is it possible to do these simulations with NAMD-ORCA for example?
In my case I would like to simulate a solvated protein and use TD DFT
in the QM region. Thanks.

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