VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Fri Oct 27 2023 - 11:12:38 CDT

Hello VMD Community,

towards the above topic, is there an ideal Scan and or Step Size?
I inquire since my Opt Torsions QM Visual Results seem to be incorrect
accordingly maybe my Scan of 180 and Step Size of 19 are generating
skewed .inp files which are generating skewed ORCA QM files producing
these above skewed visuals?

Thanks if you know:)
Joel 🚀