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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: Stephan Grein <stephan.grein@...5733...>
Date: Sat, 16 Sep 2017 05:23:38 +0200


Am 16/09/17 um 04:25 schrieb Axel Kohlmeyer:
> 
> 
> On Fri, Sep 15, 2017 at 6:24 PM, Stephan Grein
> <stephan.grein@...5733...
> <mailto: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.

Yes, this is true.
Thank you.
(Using lmp->atom->ntypes should be fine).

Best wishes,
Stephan

> 
> <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... <mailto:akohlmey@...24...>
>  http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.


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