Minimum required steps for the minimization (nsteps)

User discussions
1

GROMACS version:
GROMACS modification: No
@jalemkul
HI Everyone,

Is there any certain number of minimum steps defined to run the equilibration (NVT and NPT)? i.e we are free to choose the number but curious to know the minimum steps required to equilibrate.
How to decide the number of nsteps?

Thanks

2

Hi Shivam!
There’s no certain amount of steps required to run an equilibration since it depends on your system. E.g. if you run a system with a few water molecules you will not need many steps, but if you simulate a large virus capsid the equilibration time will be much longer. Another aspect is how far away your initial system is from the equilibrium. In the end, you have to look at the relevant observables (e.g. energy, temperature, pressure, density…) and see that the averages have plateaued at expected values.

3

Hi @cathrine
Thanks for your comment.

Is there any way to measure it?