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Re: [lammps-users] msi2lmp tool - handling symmetry operations
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Re: [lammps-users] msi2lmp tool - handling symmetry operations


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 11 Aug 2017 08:00:45 -0400



On Fri, Aug 11, 2017 at 7:12 AM, Diez Fernandez, Amanda <amanda.diez10@...68...> wrote:
Dear Users, 

I  need to build silica structures in Materials Studio and then convert them to Lammps input. 
To learn how to use the msi2lmp tool, I ran it on the quartz.mdf and quartz.car example files provided in Materials studio. 
I get the following message: 

Msi2LMP is not equipped to handle symmetry operations

Does this mean it cannot convert any crystalline periodic structure? I was reading the LIMITATIONS in the readme file and it is not mentioned.

​but the readme file also says:

"""
​This code has several known limitations listed below under "LIMITATIONS"
(and possibly some unknown ones, too) and is no longer under active
development. Only the occasional bugfix is applied.
​"""​

​so obviously, you have come across a limitation that was until now unknown ​to the LAMMPS maintainers.

Can it deal with bonds across periodic boundaries? 

​please make a test.​

​axel.​

 

Thank you!
Amanda

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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.