If I increase the dt of mdp file , how does it affect to the final results?

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1

I have a system containing around 70 000 atoms. It is found that it takes a lot of time to complete the MD production run with dt = 0.002 (2 fs) in mdp file. If I change dt value, will it affect the simulation results badly?

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2

You can’t arbitrarily increase the time step. The simulation will become unstable. There are approaches that involve virtual sites or redistribution of H masses that can allow for an increase in time step but you need to look into those carefully and no just increase dt.

3

Thank you for your advice !