[gmx-users] Calculation for number of ions

[Archana Sonawani-Jagtap]

Hi all,

I want to run simulation of GPCR in POPC bilayer, but the GPCR N-terminal
is very flexible and negatively charged whereas the ICL's and C-terminal is
highly positively charged. Thus, the they interact with each other during
simulation.

So, now I want to shield the negative charges of ICL's and C-term by adding
ions near this region after neutralising the system. Is there any way to
calculate the number of ions required for shielding.

I tried physiological conc of 0.154 mole/L using genion command but it adds
equal number of Na and CL ions.

Any help is appreciated.

Thanks,

Archana