GROMACS version: 23.2
GROMACS modification: No
I am simulating the process of generating Ag+ nanoparticle as two kinds of molecules clump together. I want to calculate zeta potential to analyze the simulation results. I want to know how to calculate it in GROMACS. I hope you can help me. Thanks for reading.
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As far as I know, there isn’t a function built into gromacs specifically for calculating zeta potentials. Based on some papers I could find (like the ones by this group), there are methods to calculate it using velocity data, but I’m not well-versed enough in the calculations to provide any detailed advice