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Re: [lammps-users] How to convert simulation box type
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Re: [lammps-users] How to convert simulation box type


From: Andrew Jewett <jewett@...1937...>
Date: Mon, 30 Oct 2017 21:33:39 -0700

On Mon, Oct 30, 2017 at 8:03 PM, Sara Adibi <sara.adibi@...24...> wrote:
> Hi,
>
> I am not sure about what you want to do but you may want to have a look at
> the following link:
> http://lammps.sandia.gov/doc/change_box.html
>
> Thanks,
> Sara

Good link!  One minor warning: the "change_box" command will
instantaneously change the boundary conditions of your simulation.
This might cause atoms to overlap.  If that happens, your the forces
between particles will be huge and your simulation will probably
crash, especially if you don't minimize the system first.  For
details, see:
http://lammps.sandia.gov/doc/minimize.html

To avoid this problem, you can deform the box shape gradually from a
triclinic to a rectangular shape.  For more details check out:
http://lammps.sandia.gov/doc/fix_deform.html

I'm not sure if this answered your question.

If instead you are just generally curious how to build a system with
rectangular boundary conditions, then feel free to read my answer to
the other message that you posted a few days ago.

cheers

andrew

(probably not a good idea to post multiple copies of the same question
to the list)


> On Fri, Oct 27, 2017 at 3:40 PM, Khourshaei Shar, Ali
> <akhoursh@...6666...> wrote:
>>
>> Dear LAMMPS users,
>>
>> Hi,
>>
>>
>> Currently I'm working on a simulation and My initial simulation box is
>> triclinic. However, I have to make a cubic one for some mechanical
>> simulation. So, any help on how to make a cubic simulation box fast and easy
>> ?!
>>
>> Thanks in advance,
>>
>> Ali
>>
>>
>>
>>
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>
>
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