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On 15/09/2011 5:13 AM, Juliette N. wrote:
<blockquote
cite="mid:CAGDQh4ov-HFhMe2ttOFqDxxGTORWOzMJLt39jMYt7=bVDT+BJA@mail.gmail.com"
type="cite">Hello,<br>
<br>
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</blockquote>
<br>
Your use of constraints is a critical factor in determining the
largest time step that will lead to simulation stability.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAGDQh4ov-HFhMe2ttOFqDxxGTORWOzMJLt39jMYt7=bVDT+BJA@mail.gmail.com"
type="cite"> 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.<br>
<br>
Thanks,<br>
<br>
<br>
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<br>
</blockquote>
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