I am showing two curves here, both reaching convergence. Blue (force constant of 250 kJ/mol/nm and velocity 0.01 nm/ps) and orange (force constant of 500 kJ/mol/nm and velocity 0.05 nm/ps). To the best of my knowledge, it is preferable to go for the lowest values because we don't want to perturb the system too much. But with the blue plot, it is not smooth. I do see a small plateau/microstate. I don't know if that's ok.
The blue curve (lower force constant) is generally preferred because it minimizes system perturbation. However, the small plateau you observe suggests some instability in the region of the simulation, which may require further attention (like increasing the sampling time or adjusting parameters slightly).
If both curves show convergence and reach similar results, you should still prefer the blue curve with the lower force constant, as it more accurately reflects the natural behavior of the system.
If you need to ensure better sampling in the blue curve, consider running longer simulations or adjusting the umbrella windowing scheme.
The blue curve shows a smoother, more stable transition in the force, indicating better system stability with a lower perturbation. The small plateau or microstate you notice is not uncommon and may not be an issue, but it can be further investigated by refining the force constant or simulation parameters.
The orange curve shows a sharper peak and potentially more disturbance due to the higher force constant and velocity. While it can still be valid, the smoother blue curve is typically preferred to avoid introducing large perturbations.
All of which can we easily done at mdsim360.com, a new platform that lets you run MD simulations entirely online without local installation.
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