[gmx-users] Ion concentration of genion vs charmm-gui

[Mark Abraham]

Sounds like a problem for a high-school chemistry test ;-) concentration =
quantity / volume. From the factor of ~1000, probably you're inputting box
sizes in A instead of nm, or vice-versa, somewhere.

Mark


On Tue, May 13, 2014 at 8:43 PM, Ali Khan <akk5r at virginia.edu> wrote:

> Hey,
>
> I generated a membrane in charmm-gui that I will be simulating in gromacs.
> I am using genion to add 0.14 M potassium by using the -conc flag. In a box
> with dimensions 13.5355 nm x 13.5355 nm x 13 nm, genion states that I
> should add 201 K atoms. When I constructed the system in charmm-gui, the
> server stated that I should add 232 potassium ions to reach a 0.14 M
> concentration. Does anyone have a suggestion of which potassium ion number
> I should go with?
>
> Best Wishes,
> Ali Khan
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