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

Xavier Periole x.periole at chem.rug.nl
Fri Oct 8 15:35:29 CEST 2004

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 
molecule one       312                 183               300 
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 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

More information about the gromacs.org_gmx-users mailing list