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jdevemy / lammps-drude

Drude pair polarizability in LAMMPS
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Question About Ions with SWM4-NDP #2

Open moradza opened 5 years ago

moradza commented 5 years ago

Hi,

Thanks for the great wor. I am trying to simulate a pair of KCl ions solvated in the water. And, I am using drude polarizable model for all the entities of my system. I am using a very similar input file as the one used in the swm4-ndp example. However, my simulation crashes after 5000-40,000 steps. Can you suggest what can be wrong in my simulation?

Do you have any example for similar system to share it? I highly appreciate your help.

Thanks, Alireza

jdevemy commented 5 years ago

Hi,

Please send me your input files (julien.devemy(at)uca.fr), I'll try to take a look.

Bye, Julien

moradza commented 5 years ago

Hi,

Please find the attachments of the input files, I got the force field for ions from https://pubs.acs.org/doi/10.1021/ct900576a. I did one simulation in the confinement and I noticed drude particles get absorbed by K+ ions, and then suddenly jump away.

Thanks, Alireza

From: Julien Devémy [mailto:notifications@github.com] Sent: Friday, November 8, 2019 4:19 AM To: jdevemy/lammps-drude Cc: Moradzadeh, Alireza; Author Subject: Re: [jdevemy/lammps-drude] Question About Ions with SWM4-NDP (#2)

Hi,

Please send me your input files (julien.devemy(at)uca.fr), I'll try to take a look.

Bye, Julien

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annexan commented 3 years ago

Hi, I simulate NaCl with water of SWM4-NDP and also encountered this problem. How did you solve it. Please give me some suggestion. Thanks, Chenxia

agiliopadua commented 3 years ago

Hi, Strong H-bonds or small, densely-charged ions (Li+, Na+) can lead to instabilities in the induced dipoles. We added a short-range damping function to charge-induce dipole interactions in order to remedy this. It is implemented in lammps (pair/coul/tt). You could add it to the interactions between Na+ and the drude dipole on Ow atoms. Please check this publication 10.26434/chemrxiv.12999524.v3 Let us know if this helps. Agilio