[gmx-users] Doubt about Free Energy control Minimization

[Varvdekar Bhagyesh Rajendra]

Dear Justin,

I aspire to derive energy-minimum structures when the interaction potential energy between the protein and the ligand are multiplied by 0.9, 0.8, 0.7,..., 0.2, 0.1.

I presume the following Free Energy minimization code mentioned in gromacs tutorial may do the trick. I would appreciate if you could please verify if it produces my intended result.
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/Files/em_steep.mdp

Thanking in anticipation,

Best Regards,

Bhagyesh