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Re: [lammps-users] Autoionization of water
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Re: [lammps-users] Autoionization of water

From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Thu, 30 Nov 2017 14:30:07 -0500

This is a question first about the simulation model, and only afterwards about the code.

CPMD is based on density functional theory, which is reasonable for many chemical reactions but there are both examples of more accurate QM methods (MP2 or other post-HF methods) or less accurate ones (DFTB, or classical bond-order potentials).

Please research first the literature for what is an acceptable model, and then pick a good software for it.


On Thu, Nov 30, 2017 at 6:21 AM, <> wrote:
Dear LAMMPS users,

I am new to LAMMPS and I am intending to work on the "Auto ionization of liquid water", as far as I saw in the literature, work has been done using
Car-parrinello molecular dynamics. I checked LAMMPS manual and many examples on it but I suspect that it can be used in my point of research and a code like CPMD should be used. May I confirm with you if LAMMPS can be used in this point or not...

I apologize if my question is a primary one.

Thank you in advance

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Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD