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Re: [lammps-users] combining tip4p water with other charged species
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Re: [lammps-users] combining tip4p water with other charged species

From: Boris Efremov <b.efremov2018@...567...>
Date: Tue, 07 Nov 2017 19:22:48 +0300

Thank you very much, Axel. This is exactly what I need to know.
Kind regards,

07.11.2017, 17:20, "Axel Kohlmeyer" <akohlmey@...24...>:

On Tue, Nov 7, 2017 at 7:07 AM, Boris Efremov <b.efremov2018@...567...> wrote:
Dear lammps users,
I want to model a sodium chlodire solution. I would like to use tip4p model of water. However, this model requires a special k space style - pppm/tip4p. How can I combine the tip4p model with other species? Will it add a ghost specie only for the water molecules?

not at all. both, ​pair style lj/cut/tip4p/long and kspace style pppm/tip4p can be used for your entire system, they only do the "tip4p transformation" for atom types designated as water hydrogen or oxygen. all other atoms are treated​ as if you were using lj/cut/coul/long or pppm, respectively.


Thank you very much for your help.

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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.