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
Betim
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.
Axel
Hello Axel,
thank you a lot.