From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Mon Jul 15 2024 - 09:09:18 CDT

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On Sun, Jul 14, 2024 at 7:19 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> * also the original .inp water position is also bound to the adjacent
> C-atom at an even closer distance than C5 which should not be
> i.e. flipping the water would eliminate this error.
>
> On Fri, Jul 12, 2024 at 1:58 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> Hello VMD Community, I hope you're well:).
>>
>> Towards the above-topic, my Acceptor Ligand C5 ffTK Water Int Tab
>> generated .inp File exhibits water coordinates that need to be flipped to
>> the other side of the ligand C5´s interaction-site.
>>
>> The current distance of the ffTK generated .inp water-C5 interaction is a
>> satisfactory 2.0 A (see inp screenshot attached), however, the final ORCA
>> generated .xyz water-C5 coordinates exhibit this waters interaction with an
>> adjacent C-atom resulting in a water-C5 distance of 5.0 A (see xyz
>> screenshot attached).
>>
>> Flipping this water to the other side should fix this issue and how many
>> of these errors may I discard altogether to be insignificant (my ligand is
>> 66-atoms)?
>>
>> Thanks if you know:),
>> Joel 🚀
>>
>