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
sqm.
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
