[gmx-users] equilibration: run time or number of steps?

[Juliette N.]

Hello,

For the equilibration one usually looks at the total energy or the
observable of interest to be independent of time. I wanted to figure out
when we are referring to equilibration which of the run time or n_steps
parameters are important. One could run 1,000,000 steps with dt of 0.001 ps
or 0.002 ps ending up with 1 and 2 ns simulation times. Can we infer that 2
ns trial is closer to equilibration or one needs to look at the n_steps
regardless of total run time. I hope my question in clear to receive your
feedback.

Thanks,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110914/8cc28ab0/attachment.html>