Hi,
On Wed, Aug 08, 2018 at 02:56:04PM -0400, David A Case wrote:
> 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.
Yes, thanks for the report, but after glancing at the code,
i wonder how you got such bond types ? So an example is important.
thanks,
scott
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Received on Wed Aug 15 2018 - 11:00:03 PDT
