Hi to everyone!
1. Has anyone tried to run QM/MM with API using Orca 3.0.3? It has these
double-hybrids methods which are considered to be the most accurate DFT.
2. In this paper J. Comp. Chem. 2014, 35, 95-108 since there is a
carboxylate group in the QM area (guessing is deprotonated), why diffusion
is not added in the basic set? My ligand has a deprotonated carboxylate
group so I was thinking of using 6-31+G*. Also, although in Amber14,
ff99SB is mentioned. Why not ff12SB?
3. In the supporting info of this paper, the calling convention is
mentioned (get_orc_forces) but I don't understand whether this should be a
part of the input QM/MM file and how the format should be. An example
would be really helpful.
4. The recommended production time for a QM/ΜΜ calculation?? It is a bit
slow. Although I found Orca extremely easy to use (first time I hit enter
in the command line and the command is being executed immediately without
any further arguments! Sweet...), the performance is not great so there is
a limitation.
Thank you in advance,
Sofia V.
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Received on Sun Oct 04 2015 - 04:30:03 PDT
