VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Sat Dec 14 2024 - 11:40:53 CST

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 🚀