[gmx-users] High temperature simulations

[Stefano Piana]

Erik Lindahl wrote:

 
> On Tuesday, Mar 4, 2003, at 03:20 US/Pacific, Oliver Beckstein wrote:

>> (I know at least of two areas where this question may be important: 
>> One is
>> obviously the study of proteins at high temperatures, the other is use
>> of high T (>500K) simulations in replica exchange simulations to allow 
>> for
>> better sampling of configuration space)

I have some experience with this.
One of the the problems with replica exchange in solution with PBC is that if 
you raise the temperature too much (roughly over 400K) your system will start 
to boil, this means that if you run at constant pressure the cell dimensions 
are going to explode. When running at constant volume I observed weird 
artifacts that are very likely due to the enormous internal pressure that is 
present in the simulation cell. This is one of the upper bounds to the 
temperature range that you can sample with replica exchange.
Bye,

Stefano

-- 

ETHZ Honggerberg - HCI H203
8093 Zurich, Switzerland
Tel: +41 1 6323054
Fax: +41 1 6321090
piana at inorg.chem.ethz.ch