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Re: [lammps-users] LAMMPS library: Gather specific atoms and insert small molecules
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Re: [lammps-users] LAMMPS library: Gather specific atoms and insert small molecules


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 15 Sep 2017 22:25:03 -0400



On Fri, Sep 15, 2017 at 6:24 PM, Stephan Grein <stephan.grein@...5733...> wrote:
Is there a way to get the first extra atom type ID?
(Or: Get the numbers of used atom type IDs?)

a) ​you know how many extra types you requested.
b) you can query the total number of types present after the box has been created.​
a) + b) =>  ntypes - nextra + 1 = first new atom type id.

<insert snarky comment here>,
     axel.

 

Then I could specify pair coeffs etc. for the
newly added atom types.

Best regards,
Stephan

Am 15/09/17 um 20:56 schrieb Axel Kohlmeyer:
> ​the read_data command takes options like: ​extra/atom/types 
> where you can reserve space for these atom types.





--
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.