From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Sat Dec 14 2024 - 11:43:52 CST

* 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--0000000000004afd3106293e7e24--