Boiling temperature of water.

From: Boyang Wang (
Date: Thu Jun 22 2006 - 19:20:09 CDT

Hi all,
 I have a quick question. When I run NPT simulation of liquid water by NAMD, the water box does not boil into gas phase, even at about 400K or higher. Why is it so?
 I am puzzled. Is that due to lack of hydrogen bonding?
 Simulation details:
 A water box is equilibrated for 100ps after minimization. The TIP3 model was used for the water molecules. Langevin Piston method was used, with a pressure 1.0 bar. Langevin dynamics was applied, with damping coefficient 0.01, constant temperature 500K. PME periodic electrostatics was also used.
 Thanks for your time and have a nice summer.

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