a problem with flexible tip4p/2005 model

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1

Dear all

I am going to apply both rigid and flexible tip4p/2005 water models (presented in the paper entitled " A flexible model for water based on TIP4P/2005" to simulate a liquid-liquid interface using LAMMPS software package.

Although, I have no problem with rigid tip4p/2005, unfortunately, in case of flexible tip4p/2005, my simulations show some bad contacts to disrupt the simulations.

I would appreciate if I have your advice to overcome this problem.

Thanks a lot for your attention,

Best Regards,
Nahid

2

with so little tangible information in your e-mail, it is near impossible to give any meaningful advice. the most common reason for problems are a too large timestep or bad neighborlist parameters. but there are many other possible mistakes.

axel.