[gmx-users] Fluctuation of Temp depending on the number of baths

[Xavier Periole]

I got two simulations of 200 ps (a bit short but should sufficiant) of 
216 water molecules
I used the mdp given in the tutotrial.

the results on the temperatures:
                                one bath                          two baths
                            Av. Temp     Sdt. dev.       Av. Temp    Sdt 
dev.
molecule one       312                 183               300 
               156
The others           303                 8.2                
303                 8.9
                 
The fluctuations are indeed bigger for a two bath-simulation but the
difference not as big as I was expecting. Longer simulations could reduce
it even more. I was expecting a larger difference .... but it is already 
20 %.

XAvier

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   Xavier Periole - Ph.D.

   Dept. of Biophysical Chemistry / MD Group 
   Univ. of Groningen
   Nijenborgh 4
   9747 AG Groningen
   The Netherlands

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