[lammps-users] adding atoms after initialization of the model

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1

Dear all,

Now I want to simulate a reaction between hydrogen gas and graphene. I cannot create too many hydrogen molecules because of the pressure. Therefore, in order to ensure that the hydrogen molecules are not run out of, I want to add some new hydrogen molecules to the current state of simuation every several hundreds time steps. How can I realize it? Which command should I use? Is LAMMPS able to add new atoms to the system after normal initialization? Thanks.

Best regards

Shenglong

2

You can use fix deposit to add atoms. Adding molecules is hard
in a general sense. There is no command in LAMMPS to do it.
You would have to write a fix to do it, modeled after fix deposit
or fix pour.

Steve