On Thu, May 23, 2013, Jacob Monroe wrote:
>
> When I run antechamber for a specific molecule, it throws a seg fault after
> sqm finishes. The molecule is large at 184 atoms, and has a -8 charge, but
> this should not be an issue once calculations are completed. A similar
> problem was mentioned in the
> archive<http://archive.ambermd.org/201101/0383.html>,
Note that in the archive article you mention, I could not reproduce the
problem. This suggests that we need information about which version you are
using, and which OS and compiler are involved.
If you wish, you can post the sqm.in file, and I'll try to run it here. It
could be that this time the error will be reproducible. If not, you'll have
to compile sqm with debug options and run it under the debugger to try to find
the source of the error.
...dac
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Received on Fri May 24 2013 - 05:30:03 PDT
