create molecules using create_atoms random keyword

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1

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.

Sincerely,

Jeong Hyeon.

2

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.