[gmx-users] high temperature simulations
feenstra at chem.vu.nl
Thu Nov 6 09:23:01 CET 2003
Y U Sasidhar wrote:
> I see in literature NVT/NPT simulations of peptides / proteins in
> explicit water carried out at 350 K, 400 K etc.
> What is the physical significance of such simulations since water may
> not even exist in liquid form at, say 400 K ?
Yes it may - at higher pressures.
The significance usually can be found in the necessity that often exists
to cross certain barriers (in free energy) that may be difficult to do
at room temperature. In a test-tube (i.e. experimental) setting, one may
be willing to wait seconds, minutes or hours but that is a luxury unavailable
to those who simulte... ;-)
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| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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