HI shahid, you can also use the following formula ((N_chaps/(Nw*Vw))/6.02214179)*10000=density you want in (Mol) Where - N_chaps is the number of chaps mol. 614.88 g (from wikipedia) - Nw : number of water mol. - Vw : volume of water (30 A3 in ambiant condition) ~ - 6.02214179 Avogadro number - 10000 : correction factor I hope this will help S
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 ------------------------------ -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! End of gmx-users Digest, Vol 81, Issue 118 ******************************************
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