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Re: [lammps-users] Ensemble concept
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Re: [lammps-users] Ensemble concept


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 19 Oct 2017 12:57:19 -0400

On Thu, Oct 19, 2017 at 10:40 AM, mehrdad zamzamian
<mehrdad.zamzamian@...24...> wrote:
> Thanks for answering
> Then, what is the usefulness in this sort of definition (periodic)?

please consult a text book on MD. it will explain why periodic
boundaries are used.
your original question was already borderline off-topic for this
mailing list. this one definitely is off-topic.

axel.

> Best
> S.M.Zamzamian
>
> On Thu, Oct 19, 2017 at 4:14 PM, Oleg Sergeev <seoman@...567...> wrote:
>>
>> Hi,
>>
>> no, periodic images are exact copies of the simulation cell.
>>
>> Oleg
>>
>>
>>
>> 19.10.2017, 13:29, "mehrdad zamzamian" <mehrdad.zamzamian@...24...>:
>>
>> Hi Dear LAMMPS users and reaserchers,
>> In connection with ensemble concept, when we define periodic boundary
>> condition "p p p" for our super cell in LAMMPS, does it mean that we define
>> large number of systems that they are same in macrostate and different in
>> microstate?
>> Best
>> S.M.Zamzamian
>> ,
>>
>>
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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.