Re: [AMBER] QM/MM Interface

From: Nisler, Collin R. <>
Date: Mon, 23 May 2016 06:27:13 +0000

Please disregard my last email, I finally, at long last, discovered the issue. Your initial suggestion that it might be calling the wrong orca was in fact correct, the wrong orca was earlier in my path than the orca I wanted. The solution was to add this line (in csh) in my submission script:

setenv PATH $HOME/local/src/orca_3.0.1/orca_3_0_1_linux_x86-64:$PATH

where orca_3_0_1_linux_x86-64 is the directory where orca is located. Thanks again so much for your help, I very much appreciate the time you invested.


From: Stanislav Simko <>
Sent: Sunday, May 22, 2016 4:31:58 AM
To: AMBER Mailing List
Subject: Re: [AMBER] QM/MM Interface

try to let finish the orca calculation - it shouldn't take very long
(depending on your QM region) to see if you obtain nonzero .engrad
file. This is critical part since Amber can not continue without this
file and it seems to me that there's smth wrong with orca calculation
since the file is created (i.e. orca most probably ran but crashed) but
it's empty. If that tells you nothing then try to run the attached
calculation (you need to prepare .prmtop file yourself though, it's too
big to attach) - i just tested it and it should run fine - the tpl file
is prepared from your .inp (i also attach you the submit script for SGE
Stanislav Simko.
PhD applicant
Inorganic Chemistry and Catalysis
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Received on Sun May 22 2016 - 23:30:03 PDT
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