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.
Mark
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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