Re: [gmx-users] preparation_solvation_box

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

[gmx-users] preparation_solvation_box

Dear Gmx User I want to prepare a solvation box for say 50mM chaps solution. The density is not known. 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.