Dear AMBER users
I would like to know if it is possible to use ORCA as an alternative to the
quantum mechanics calculations required in the example "
https://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.php". I have
had problems using gms and I currently do not have Gaussian to do it.
Simply using the same calculation method and the same bases with which the
input files given in Gaussian and/or GAMESS were generated. For step 2
(MCPB.py -i 4ZF6.in -s 2) of the example mentioned above, will you only
need the .log file?
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Received on Sat Nov 16 2024 - 12:30:02 PST
