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

Ali Khan akk5r at virginia.edu
Tue May 13 20:52:45 CEST 2014


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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