[gmx-users] counterions

[Xavier Periole]

Osmany Guirola Cruz wrote:

>In last mail i forget do a question... and it's relative to counterions....
>Where can i find information about the role of counterions in MD..
>Should i have to use counterions in all my simulations or depend if i use PME 
>in my simulation or another thing?
>Thanks
>Osmany
>  
>
If I remember your input file correctly you defined three groups for the
Temperature coupling : Protein Sol Cl-

I would advise to put the Sol and Cl- in the same bath !!! You more likely
do not have enought Cl- to isolate them in a separate bath without having
enormous fluctuations.

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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