> > 1-Is it better to start heating from 0K or higher temperatures like 100K or
> > 200K? (to prevent wild fluctuations and to be well equilibrated)
>
> It is recommended to heat the system at 0-15K. Don't start with higher
> temperatures for heating.
This is not commonly accepted advice, in particular if cartesian
restraints are used on the solute, fast warming is acceptable.
It is important to run NPT at some point to get correct density.
Bill
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Received on Mon Sep 13 2010 - 11:30:06 PDT
