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Re: [lammps-users] (no subject)

From: neda Sanchuli <n.sanchuli@...16...>
Date: Tue, 12 Dec 2017 19:39:35 +0000 (UTC)

I want to use tip3p water model. Should I use fix shake or not?

On Tuesday, December 12, 2017 10:14 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Tue, Dec 12, 2017 at 1:36 PM, neda Sanchuli via lammps-users <> wrote:
Dear all,

I want to simulate a slab with water.
I didn't use fix shake for simulating water, should I consider water molecules as rigid molecules? or I can consider them as flexible molecules?

​you have your questions backwards. you have to have chosen a specific model to simulate your water. that choice will determine, what parameters you need to use and whether you need to keep your water molecules rigid or not. otherwise your simulation will be worthless.



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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.