Molecule for gcmc

Hi,
I converted a molecule of methane with msi2lmps and I saved it as .txt, but when I try to run simulation I recive error message (illegal syntax). I used an empty box.
Is it good the procedure to define the probe?
Regards
A.

Hi,
I converted a molecule of methane with msi2lmps and I saved it as .txt, but
when I try to run simulation I recive error message (illegal syntax). I used
an empty box.
Is it good the procedure to define the probe?

obviously, it is not good enough. please study the documentation for
the molecule command for details of the file format.

axel.

Yes, it is always a good idea to test out your molecule template using the molecule command before trying to use it with fix gcmc.

Aidan

It is also not a crazy idea to start the GCMC simulation with a single molecule using a read_data command, where the data file contains a lot of the same info as the molecule template. That way you avoid having to tell LAMMPS how much memory to allocate for bonds, etc. in the create_box command.