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srtee / lammps-USER-CONP2

updated constant potential plugin for LAMMPS
GNU General Public License v3.0
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Some confusion about "noslab zneutr" enables fix conp to run a "doubled cell" simulation #48

Open 02022yan opened 2 years ago

02022yan commented 2 years ago

Hello

I'm new to molecular dynamics simulation. Maybe this problem will be a little superficial ~~I'm having some confusion about "noslab zneutr" enables fix conp to run a "doubled cell" simulation. Then, whether the left/right unit of the mirror can be displayed? If so, does that require any command?

Best wishes, yan

srtee commented 2 years ago

Hi Yan,

The simulation box will just have four electrodes and two "blocks" of electrolyte. Each "molecule" will have to include two electrodes, in the arrangement shown in the paper.

When you are visualizing the simulation configuration, you can simply select one half or the other half of the box to show.

I hope this helps! If you have a specific problem, it might help if you describe what you expect to happen in your simulation, and what you are actually seeing instead.