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Re: [lammps-users] force field
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Re: [lammps-users] force field

From: Asadollahzadeh <niliasadollahzadeh@...24...>
Date: Wed, 16 Aug 2017 10:13:52 +0430

Hi Dr.Axel ;
I forgot to write it :
pair_style      eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al

I want to know is it true?
I thought a lot and run more time but I am in doubt yet....

So Thanks;

On Tue, Aug 15, 2017 at 10:39 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Tue, Aug 15, 2017 at 1:43 PM, Asadollahzadeh <niliasadollahzadeh@...24...> wrote:
Hi my friends!
I am trying to simulate an alloy with base Cu and different percent of Al. When Cu is %100 & Al is %0, how can I use AlCu.eam.alloy for force field ?
I use this commands:
set             group all type/fraction 2 0 12393 
mass 1 63.546
mass 2 26.9815

Is it true?

​please think about it. you should come up with the answer by yourself.​ think about what your "set" command line is doing (or not).

​please also consider, that it is *extremely* simple in this case to verify​ whether you get the desired result.




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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.