From: Mark Abraham (Mark.Abraham_at_anu.edu.au)
Date: Thu Jun 22 2006 - 21:48:16 CDT
Boyang Wang wrote:
> Hi Jindal,
>
> Thanks for the reply. After a long time ~300 ps, I see that the water
> box becomes several times bigger than at lower temperatures. This means
> the water seems to be boiling. Maybe it takes a long time for the box to
> expand into a much larger box, which means boil into vapor, for example,
> nanoseconds.
TIP3P was not developed to model water behaviour at 400K, so it is no
surprise that it might not achieve that. This is a general truth - the
MM forcefields were all parametrized and tested for a small range of
systems. It is an assumption that they can be used to extrapolate to
other systems, and that assumption has to be tested.
Mark
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