GROMACS version: 2023.1
GROMACS modification: No
I have been simulating multiple single point mutations of a wild target. RMSF visualization at the sites has been a method to roughly describe if a simulation is stable, however I would like to have quantitative results.
I have been using the gmx energy function to calculate the relative differences in potential and total energy, but I feel like this is not really the correct way to do it.
Can anybody confirm this and/or give suggestions to properly do it? Or should I use a different energy metric?
Warm regards,
Wout