[gmx-users] Salt concentration!

Ran Friedman r.friedman at bioc.unizh.ch
Fri Mar 16 08:38:40 CET 2007


The concentration of pure water is 55.6M. So, 1 ion with a single charge
per 556 molecules of water equals 0.1M.


Mark Abraham wrote:
>> Dear users:
>>      My protein is large,so I use genbox -shell 1.2 to add water,
>> Then I genion -conc 0.15 -neutral, At last,In .top file I find 7703 water,
>> but there are 183 Na+,170 cl-,I want to know whether ions is too more.
>>     Is this normal?
>>     Could somebody tell me?
> How about finding your simulation volume and doing some high-school
> arithmetic to check the concentrations are what you wanted?
> Mark
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Ran Friedman
Postdoctoral Fellow
Computational Structural Biology Group (A. Caflisch)
Department of Biochemistry
University of Zurich
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
Tel. +41-44-6355593
Email: r.friedman at bioc.unizh.ch
Skype: ran.friedman

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