Victoria Buch Proton Disordered Hexagonal Ice Algorithm in LAMMPS

LAMMPS LAMMPS General Discussion
,
1

Hello,

I am attempting to generate a NaCl-H2O system with an ice seed and would like to generate my ice seed using the algorithm generated by V. Buch, P. Sandler, and J. Sadlej for proton-disordered hexagonal ice systems ( J. Phys. Chem. B 1998, 102, 44, 8641–8653 Publication Date: October 7, 1998 https://doi.org/10.1021/jp980866f).

I have been unable to figure out how to go about using this algorithm with LAMMPS. The algorithm employs a tetrahedral arrangement of Oxygen atoms with Hydrogens randomly placed on axes between the Oxygens and randomly assigned a bond with one of the 2 closest Oxygens at a distance of 1 Angstrom. After all Hydrogens are placed, a Monte Carlo procedure is performed to ensure that the coordination number of each Oxygen is only 2.

Does LAMMPS have a way to input such an algorithm or is an external program required?

Thank you.

2

What is available in LAMMPS is described in the documentation. If you cannot find what you need there, you either have to extend LAMMPS or look for alternate ways of doing it.

What you describe sounds very specific and likely requires writing a custom code, e.g. in python.

3

Thank you for the information.