Water molecules stick together and make a chain unexpectedly

[Abdullah-Al-Mahdi]

Dear lammps users,

I am trying to simulate crumpled graphene electrode using constant charge method with aqueous NaCl electrolyte. After energy minimization, the water molecules stick together making a chain and does not move that much to enter into the electrode. What is going wrong here?

I am sharing my code, structure and log file for reference.

inputconq.txt (3.4 KB)
pore0.2full.lmpdat (1.4 MB)
log.lammps

[simongravelle]

Hello,
Debugging such overcomplicated input is your job as a user. For instance, you could try to simplify your input as much as possible (may be have water only first), and check if you can generate outputs that are consistent with literature results. Then, you can re-introduce the complexity step-by-step and identify which command is creating an unexpected behavior.
Simon