SPC Water model


I am looking at the SPC Water model from the LAMMPS manual (8.4.6. SPC water model — LAMMPS documentation), and I see that they are doing a minimization with a fix shake which doesnt work, am I misunderstanding something or is there a mistake in their code ?

If you want to have accurate information, you need to look at the documentation for the version of LAMMPS that matches the LAMMPS version that you are using. LAMMPS is continuously being developed and new features are added or limitations removed or interfaces/syntax changed.

You are obviously looking at the documentation for the latest feature release (28 March 2023) and if you are using that version of LAMMPS you can use minimization with LAMMPS. If you look at the documentation for fix shake in the same manual version you will see this note:

Changed in version 15Sep2022.

These fixes may now also be used during minimization. In that case the constraints are approximated by strong harmonic restraints.

Thank You!