[AMBER] QM/MM Interface

From: Nisler, Collin R. <nisler.1.buckeyemail.osu.edu>
Date: Sat, 21 May 2016 05:37:11 +0000

Hello, I am attempting to run a QM/MM simulation with an external interface to Orca. I am able to run it on my machine (albeit very, very slowly). I get the Orca output files and the SCF converges well. However, when I try to run this in parallel (on a supercomputer) I am getting the following error:

SANDER BOMB in subroutine read_results (qm2_extern_orc_module)
 Error reading Orca output from file orc_job.engrad
 (Current total energy or gradient not found or unsupported units.)

I get a similar response when I try to use qchem with amber. I think Amber and Orca are just not able to communicate like they should, but I am completely unsure as to why. This happens both when I submit the job in a batch script, or on the command line. Any suggestions would be greatly appreciated, thanks for your time.

Collin Nisler
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Received on Fri May 20 2016 - 23:00:04 PDT
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