|From:||이정현 (화학공학과/대학원생) <dlwjdgus9984@...4826...>|
|Date:||Thu, 12 Apr 2018 08:00:21 +0000|
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.