[gmx-users] nve ensemble

[Xavier Periole]

Linda wrote:

>Hi, all,
>
>	I ask a very basic question about high-temperature simulation. From publications I found some people uses NVE microcanonical ensemble to run high-temperature MD simulation, does someone can tell the reason? Any hit is appreciated!
>  
>
Are you sure it is NVE and not NVT or perhaps that are old simulations ? The
conservation of the energy was considered at the time one essential
point in
simulation community. It changed !! Nowadays it is more common to use NVT
ensemble for high temperature simulations. The reason is to avoid the
volume
expension of your box. It is not absolutely correct as the pressure is
increasing
but it is just one more approximation in hight temperature simulations.
The major
one beeing the force field.

XAvier

-- 
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   Xavier Periole - Ph.D.

   Dept. of Biophysical Chemistry / MD Group 
   Univ. of Groningen
   9747 AG Groningen
   The Netherlands

   Tel: +31-503634329
   Fax: +31-503634800
   email: x.periole at chem.rug.nl
   web-page: md.chem.rug.nl/~periole
   
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