GROMACS version: 2021
GROMACS modification: No
Good day,
I am trying to perform simulated annealing of a protein (heating from 300K to 350K).
I performed generic energy minimization and NVT steps, after that I performed NPT with simulated annealing (300 340). For the production run, I used NPT ensemble.
I want to make RMSD plot showing the graphs at 300K and 350K.
Should I make two separate production runs at 300K and 350K ? Or is there a way to extract these data from a single simulated annealing run?
Thank you