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Re: [lammps-users] create molecules using create_atoms random keyword
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Re: [lammps-users] create molecules using create_atoms random keyword


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 12 Apr 2018 04:36:55 -0400

On Thu, Apr 12, 2018 at 4:00 AM, 이정현 (화학공학과/대학원생)
<dlwjdgus9984@...4826...> wrote:
> Dear all,
>
>
>
> I would like to pack CO2 molecule in specific region using create_atoms
> random keyword.
>
>
>
> However, I am not good at the usage of create_atoms.
>
>
>
> My initial system is zeolite membrane composed of 4 atom types, 1 bond type,
> and 1 angle types, and is taken using read_data command.
>
>
>
> So, data file starts like below,
>
>
>
> …
>
>        4   atom types
>
>        1   bond types
>
> 1   angle types
>
> …
>
>
>
> To define the molecular CO2, I have used molecule command.
>
>
>
> molecule        co2mol CO2.txt offset 4 1 1 0 0
>
>
>
> And finally, I would like to randomly add new CO2 molecules in the ‘left’
> region.
>
>
>
> create_atoms       2 random 6 54321 left mol co2mol 54321
>
>
>
> However, LAMMPS just prints out the error message, “ERROR: Invalid atom type
> in create_atoms mol command”.
>
>
>
> How can I add new CO2 molecule using create_atoms command.

by reserving space for more atom types (and possibly bond types and
more). this can be done through either editing your data file, or use
of the various "extra" keywords of the "read_data" command.
for details, please consult the LAMMPS manual (always a good idea to
do, even before posting to the mailing list).

axel.

>
>
>
> Sincerely,
>
> Jeong Hyeon.
>
>
>
>
>
>
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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.