[gmx-users] High Temperature 498 K, NVT or NTP ?

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Nov 2 07:04:41 CET 2010

Hi Lin,

Not really surprising that water, even SPC, evaporates at 498K and 1 bar,
right? (Assuming you performed the simulation at 1 bar). The expansion of
the system with NVT seems unlikely, as the volume is fixed. If it really
expands, you have pressure coupling turned on, and should double check your
mdp file.

To keep your water liquid, you can perform the simulation under NVT
conditions, or you can use pressure coupling with a (very) high pressure.



On Nov 2, 2010 5:07 AM, "Chih-Ying Lin" <chihying2008 at gmail.com> wrote:

At high temperature 498 K, the protein is cooked.
For NVT, the volume of the system is much expanded.
For NPT, the water evaporated.

How do people simulate the condition under high temperature, 498K?

THank you

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