[gmx-users] Finding the distribution of counterions around the polymer (polyelectrolyte) at larger scales

Abhishek Gupta abhisheklovesastra at gmail.com
Sat Aug 27 07:39:45 CEST 2016

Dear all,

I have used the radial distribution functions to examine the structure and
distribution of ions in the proximity of the polyelectrolyte and studied
the spation distribution of ions at the smallest length scales.
I have to now examine the distribution of counterions at larger scale as
well, that is at length scale comparable to the size of the molecule. How i
can find the distribution of counterions in my system at larger scale as
well ?. I have used GROMACS 4.0.7 for my simulation study of a single
polyelectrolyte chain in aqueous solutions of alcohol in presence of

Please help


Abhishek Kumar Gupta
Research Scholar
Macromolecular modeling and Simulation Lab
Chemical Engineering Dept.
IIT Madras, Chennai-600036

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