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Re: [lammps-users] (no subject)


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 12 Dec 2017 13:44:54 -0500



On Tue, Dec 12, 2017 at 1:36 PM, neda Sanchuli via lammps-users <lammps-users@lists.sourceforge.net> 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.

axel.

 


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.