Re: Boiling temperature of water.

From: Mark Abraham (
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.


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:42:15 CST