From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Sat Dec 14 2024 - 11:45:39 CST

* all of the output files for every atom versus just the donor and acceptor
output files for the 7-penalized atoms, which would generate best results?

On Sat, Dec 14, 2024 at 6:43 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> * 64-output files
>
> On Sat, Dec 14, 2024 at 6:41 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> Hello VMD Community,
>>
>> towards the above topic, I have a 64-atom ligand exhibiting just 7-atoms
>> that
>> need to be properly parameterized towards proper partial charges i.e.
>> they exhibited
>> high penalty scores via CGenFF.
>>
>> My inquiry is for the above topic, would best results be generated if I
>> include all
>> of the 74-output files or should I just include the 7? I had read mixed
>> reviews
>> favoring each i.e. that including all may assist the optimization results.
>>
>> Thanks if you have any input:),
>> Joel 🚀
>>
>