VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Wed Oct 18 2023 - 06:13:50 CDT

Hello VMD Community I hope you're well:).

For the above topic I only need to optimize two-dihedral angles, can I
therefore
only select Scan and Opt Torsion tabs and ignore the others i.e. Opt Charge
etc.?
(My goal is to simulate a protein-ligand Complex via Gromacs and my ligand
exhibited
only two penalized dihedral angles needing optimization before proceeding
any further.)

Thanks if you know:) Joel 🚀