[AMBER] SQM seems to run out of memory?

From: Jonathan Saboury <jsabou1.gmail.com>
Date: Mon, 30 Dec 2013 11:20:37 -0800

I have a molecule that is 282 atoms and it seems that it runs out of memory
at atom 65 which is unusual because I have done a 88 atom molecule before
without errors.

I use acpype to make the files, it passes bondtype and atomtype, but fails

I know nothing of physical chemistry or computational chemistry for that
matter, to my understanding it made the forcefields correctly but sqm fails
which is a "semiempirical and DFTB quantum chemistry program".

Is this step necessary to simulate the molecule? Or does it just add
accuracy to the simulation?

Thank you!

I/O: http://www.sendspace.com/file/zm2rlt
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Received on Mon Dec 30 2013 - 11:30:02 PST
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