On Wed, Aug 08, 2018, John L. Kulp, Jr. wrote:
> In AmberTools18, checkmolecule.c check_input_molecule() part 4 bond check,
> the valence calculation does not check for bond types 7 and 8 and thus
> fails. See attached fix which works for me.
Thanks for the report...looks like a straightforward change. Do you
have an example of where the current code fails (so that we can test,
and add a regression test?) I'm assuming Scott Brozell will be
following this thread as well, and may have additional comments or
questions.
> How do I find the current git sources so I could have checked if this was
> fixed already?
We don't have a publically available git tree for the development
version. Updates between releases are handled by the update_amber.py
script in the $AMBERHOME directory.
...thanks again for the report....dac
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Received on Wed Aug 08 2018 - 12:00:03 PDT
