[gmx-users] Non-uniform structure of water around H2S

[Badmos, Sakiru]

Dear Gromacs users,

    I am trying to understand the structure of H2O around one H2S molecule in a system of H2S-H2O confined in silica pore. Looking at the equilibrated system of the simulation snapshot, the arrangement of water molecules around each H2S is non-uniform and as a result, parameters that rely on averages (e.g F4 order parameter)are not good in this case. I will appreciate your help on how I can describe this non-uniform structure.

Thank you very much.