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Re: [lammps-users] TIP4P long range solver
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Re: [lammps-users] TIP4P long range solver


From: "Moore, Stan" <stamoor@...3...>
Date: Mon, 20 Nov 2017 22:04:31 +0000

It is not currently possible and should error out. I agree the docs are a bit misleading because they mention Ewald in the doc page for lj/cut/tip4p/long.


Stan


From: Ali Morshedi <morshedi1370@...24...>
Sent: Monday, November 20, 2017 2:14 PM
To: Axel Kohlmeyer
Cc: LAMMPS Users Mailing List
Subject: [EXTERNAL] Re: [lammps-users] TIP4P long range solver
 
Dear axel,

Thanks for the response. One more thing:

Does that mean that currently it's not possible to use ewald summation with TIP4P because we don't have "ewald/tip4p" option?

Best,
Ali

On Mon, Nov 20, 2017 at 1:03 PM, Axel Kohlmeyer <akohlmey@...29....> wrote:


On Mon, Nov 20, 2017 at 2:39 PM, Ali Morshedi <morshedi1370@...24...> wrote:
Dear lammps-users,

I use TIP4P model of water in my system. For pair style, I'm setting the following;

pair_style hybrid buck/coul/long 8.5 lj/cut/tip4p/long 3 4 2 4 0.1546 8.5

In the doc page for lj/cut/tip4p/long it is written: "style lj/cut/tip4p/long is for use with a long-range Coulombic solver (Ewald or PPPM)."
Is it correct to infer that if I'm using lj/cut/tip4p/long, then "kspace_style ewald 1e-6" will take into account the charge distance from O site in TIP4P?

​that is not correct.​
 

If so, then why is there a special "pppm/tip4p" to account for long range forces?

​it is there because you must have a modified long-range solver to account to the charge at a different location than the oxygen location without explicitly defining its position.

axel.​

 

I'm using 11Aug17 version of lammps.

Thank you and best regards,

Ali

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.