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Re: [lammps-users] (no subject)


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 23 Oct 2017 09:36:06 -0400

please remember mailing list etiquette guidelines for this mailing list:
- always state your LAMMPS version
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two business days.

On Mon, Oct 23, 2017 at 2:33 AM, sanchari bhatt
<sanchari789byc@...24...> wrote:
> I want to calculate msd for cations and anions seperatly for my two regions
> ,but for calculating msd i can specify one group at a time,in that case how
> i can define
>
>
> cations+anions in wall region & cations+anions in bulkregion??
>
>
> how should i declare the groups specifying both region and type???

please study the documentation for the group command more carefully.
the solution is very obvious. look for "intersect".

axel.

>
>
> region bulk block 46 70  0 50  -12 42
> region wall block 80 120  0 50  -12 42
>
>
> group wall region wall
>
> group bulk region bulk
>
>
>
> group cation type 1 2 3 4
>
> group anion type  8 7
>
>
> compute mymsd1 wall  msd com yes
> fix  mymsd1  wall ave/time 1 1 500 c_mymsd1[4] file wall.msd
>
> compute mymsd2 bulk msd com yes
> fix  mymsd2  bulk ave/time 1 1 500 c_mymsd2[4] file bulk.msd
>
>
>
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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.