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


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

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.