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srtee / lammps-USER-CONP2

updated constant potential plugin for LAMMPS
GNU General Public License v3.0
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Does ffield is suitable for my system? #33

Closed saffari101 closed 2 years ago

saffari101 commented 2 years ago

Hello dear,

I am using your implemented code for my research. One of my systems is similar to the attached image which has electrolyte in the backside of the electrodes as well. I wanted to use ffiled, but I was wondering whether it would be correct or not, since we impose an efiled in the direction of lets say from -z toward +z (if left electrode is charged negatively), and what would be the direction of electric field in electrolyte solution behind of the electrodes according to the image. I do appreciate your help

Capture

srtee commented 2 years ago

If your system is z-periodic then you are simulating an infinite array of negative and positive electrodes, one after the other, in the z-direction.

Assuming that is what you want, then you should use the "noslab" option to turn off slab corrections in CONP2. Finite field is for systems that are meant to be non-periodic in z.

Hope that helps! As always please make sure that your simulation is physically reasonable and that you know how to verify the results you are getting.

saffari101 commented 2 years ago

thank a lot for the help, I appreciate it.