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Re: [lammps-users] Lammps help
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Re: [lammps-users] Lammps help


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 16 Apr 2018 12:27:16 -0400

On Mon, Apr 16, 2018 at 12:20 PM, Thakur, Mohmad <mthakur1@...5258...> wrote:
> Wouldn't that affect results since I am using periodic boundary conditions
> in x and y direction.

not if you do the conversion correctly. you need to find the suitable
multipliers for the system sizes and tilt you have to get a continuous
system with the supercell.

just try a simple test system with same length in x and y and a 45
degree tilt angle.

axel.


> On Mon, Apr 16, 2018 at 12:14 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
>>
>> On Mon, Apr 16, 2018 at 11:47 AM, Thakur, Mohmad <mthakur1@...5258...>
>> wrote:
>> > How can we use PPPM with triclinic box and slab correction? I get an
>> > error
>> > message saying it can't be done (yet).
>> > Is there any alternate way to do it?
>>
>> you can convert your non-orthogonal cell into an orthogonal supercell.
>>
>> axel.
>> >
>> > --
>> > With Regards,
>> > Mohmad Mohsin Thakur
>> > Graduate student
>> > University of Tennessee – Knoxville
>> > Dept. of Civil & Environmental Engineering
>> >
>> >
>> > ------------------------------------------------------------------------------
>> > Check out the vibrant tech community on one of the world's most
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>> > _______________________________________________
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>> > lammps-users@lists.sourceforge.net
>> > https://lists.sourceforge.net/lists/listinfo/lammps-users
>> >
>>
>>
>>
>> --
>> 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.
>
>
>
>
> --
> With Regards,
> Mohmad Mohsin Thakur
> Graduate student
> University of Tennessee – Knoxville
> Dept. of Civil & Environmental Engineering



-- 
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.