[gmx-users] Please, help me!

[Xavier Periole]

Akos Gellert wrote:

>Hi Everybody,
>
>I want to perform a MD simulation (NPT ensemble).
>
>The system: Protein, SOL, Cl
>
>Do anybody know how much is the value of the tau_t for Cl- ion at
>300K?
>
>I state the following: tau_t=0.1 ps is wrong.
>                       I tried tau_t=0.01 ps. It seems to be good,
>                       but it has aprox. 40 degrees fluctuation.
>
>Many Thanks,
>
>Akos Gellert
>
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>
coupling the Cl- to the water bath would be a better solution than
define a bath for the anion alone

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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