[gmx-users] Timestep in GROMACS simulation

[Anh Vo]

Hi all,

How did you choose your timestep and simulation time when running GROMACS?
Is there any logic for deciding that?
I’ve read that larger time step permits better sampling without significant
errors in observed thermodynamic, structural or dynamic properties => What
does “sampling” mean? Why does the larger time step allow better sampling?

Thank you a lot.

Best,
Anh Vo