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

Juliette N. joojoojooon at gmail.com
Wed Sep 14 21:13:00 CEST 2011


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

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