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.
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