How to select conformation with the lowest free energy?

User discussions
1

GROMACS version: 2020.4
After finishing my single peptide simulation in water i applied g cluster command to find the size of the most populated conformations so how to select the best conformation with the lowest free energy ?
I cannot find free energy choice in using g energy command

2

That would require some kind of MM/PBSA calculation to compute a configurational free energy. There’s no tool in (official) GROMACS that does that.

3

Thanks for replying So is it possible to use free energy surface for rmsd and rgy to find the Lowest energy of conformation

4

Boltzmann weighting of any relevant quantities is an approach that is commonly used, yes.

5

Thanks for replying and helping