On Sun, Jul 21, 2013, Daniel Roe wrote:
> for an explicitly solvated system I usually follow a 9 step initial
> minimization/equilibration scheme:
As Dan says, chacun à son goût. These days longer equilibration
periods are more affordable, and it can take a *long* time for waters and
ions to equilibrate around a biomolecule. You might consider multiplying
Dan's MD times by a factor of 100 or 1000. But of course, a lot depends
on what you are planning to do next.
...dac
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Received on Sun Jul 21 2013 - 21:00:03 PDT
