[gmx-users] ion population in between my systems

Bukunmi Akinwunmi bukunmi.akinwunmi at uef.fi
Fri Jan 25 15:38:42 CET 2019


Hi everyone,
I am trying to calculate the number of ions that passes through my system with respect to time. I have Sodium ions as well as Calcium ions. I would like to calculate for these ions individually. I tried using gmx rdf but it seems the command I am using is wrong. How do I specify the exact ion to calculate and the area to calculate the ions from. For example, system A and system B allow some water and ions to pass through them as the simulation progresses, how do I calculate the number of Sodium ions passing through? Any help will be appreciated.

Bukunmi.



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