[lammps-users] GCMC

Hello eveybody,

regarding the fix GCMC is it possible to delete water molecules that are already in the box and insert water molecules from a molecule file or just inserting/deleting water molecules defined in the file ?

Best Regards


It is not possible for LAMMPS to tell the difference whether an atom was created from a molecule file or read from a data file.

Hello Axel,

but if i use the GCMC fix does Lammps only use the water molecules from the molecule file to delete/insert or does it include the water molecules already in the data file ?

How could it tell the difference?
All it will know are atoms in the fix group.

Anyway, the proper process is to carefully read the documentation, set up a small test to check on the various options and confirm or invalidate any possible hypothesis you have. That is what I would have to do if I want to give you a more definite answer that what I gave you.
Speculating is just wasting your time, since you need to confirm correctness of your input anyway.


Hello Axel,

thank you a lot.