[gmx-users] tau_p

Xavier Periole x.periole at chem.rug.nl
Wed Dec 17 16:29:01 CET 2003

parinald at unsl.edu.ar wrote:

>Thank`s Oliver and David:
>                         I done MD for my sistem ( CL- NA+ 330Water)
>at P=cte.
>; Isotropic pressure coupling is  on
>Pcoupl              =  berendsen
>Pcoupltype          =  isotropic
>tau_p               =  1.0
>compressibility     =  4.5e-5
>ref_p               =  1.0
>The presure is really bad, very bad (average -0.5 bar, after 100ps)
>I change tau_p= 0.5, then I obtain less fluctuacions.What is the
>right value(s) of tau_p?.
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100 ps to average the pressure is really too small. Try at least 1 ns 
... should be better.



   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

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