[gmx-users] preparation_solvation_box

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 18 13:31:40 CET 2011

On 18/01/2011 10:33 PM, shahid nayeem wrote:
> Dear Gmx User
> I want to prepare a solvation box for say 50mM chaps solution. The 
> density is not known.

An aqueous solution has density close to 1g/mL. That's enough to make an 
estimate of the number of molecules, which you can refine if you don't 
like the resulting equilibrated size/density/concentration/whatever.


> How should I start calculating the number of chaps molecule and number 
> of water molecule required for say 6X6X6 size box, which after 
> equilibriation should give the exact strength of the solution. For 
> Urea and guanidinium I know the references and mail archive has many 
> suggestion but how I should proceed with this new solvation box.
> msnayeem

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