[gmx-users] High temperature simulations

[Oliver Beckstein]

Hi,

may I add my question to the one Dallas asked:

Are these force fields (ffgmx, GROMOS, OPLSA,...) actually parametrised
for high temperatures (or more precisely: does one expect the
parametrisation to be T-independent (and if yes, over which range)), and
how much can you trust the simulated behaviour of proteins or water at
high T?

(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)

Oliver

On Tue, 4 Mar 2003, Dallas Warren wrote:

> This is just a general question about high temperature simulations.  I 
> don't do them, and don't see that I will need to, but are simply curious ....
> 
> Supposedly at 100oC, 373K, and 1 atm, water should boil.  Is it a 
> deficiency in the force-field for H2O that it doesn't (i.e. it isn't a 
> complete representation that exhibits this behaviour), or is something done 
> to make it stay as a "liquid"?
> 

-- 
Oliver Beckstein * oliver at bioch.ox.ac.uk
 http://indigo1.biop.ox.ac.uk/oliver/