[gmx-users] the value of nsteps in the mdp file in the on-line tutorial

[Justin A. Lemkul]

Acoot Brett wrote:
> In the on-line tutorial of *Justin Lemkul 
> *(http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/index.html) 
> for both lysozyme, for the mini.mdp, nvt.mdp and npt.mdp, the nsteps = 
> 50000. Do you think this valus is depend or independent of the molecular 
> weight of the protein or not?
>  

The length of the simulation depends on the amount of time needed for the system 
to achieve whatever level of convergence is desired.  System size can play into 
this calculation, but I have never found it to be a significant factor.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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