[AMBER] QM/MM AMBER/ORCA: output

From: emanuele falbo <falbo.emanuele.gmail.com>
Date: Thu, 13 Feb 2020 09:21:40 +0000

Dear users,

Since during the QM/MM calculations ORCA overwrites for every step its
output files, I am forced to rerun QM single points to compute properties
like HOMO, LUMO, and etc. in every step.

Besides the energies, I wonder if there is any way to let Amber output
other properties of the QM regions in the Amber output file ? ( I am using
Amber14). Thanks for the help.

Regards,
Manuele 

-- 
*Emanuele Falbo*
PhD student
Penfold group
School of Natural and Environmental Sciences
Bedson Building, Newcastle University
Newcastle upon Tyne, NE1 7RU
w: http://tompenfoldresearch.weebly.com/
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Received on Thu Feb 13 2020 - 01:30:01 PST
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