[gmx-users] equilibration: run time or number of steps?
Mark.Abraham at anu.edu.au
Thu Sep 15 03:15:38 CEST 2011
On 15/09/2011 5:13 AM, Juliette N. wrote:
> 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
Your use of constraints is a critical factor in determining the largest
time step that will lead to simulation stability.
> 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.
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