Lattice gas

Lattice gas models, interaction water-water and water-surfaces. (c) 2022 Cesar Lopez Pastrana

Description

These codes reproduces the lattice-gas model in the presence of surfaces described in [1,2]. Two different systems are shown. First, the interaction of water with an AFM tip as in the original works [1,2]. Second, the interaction of water with a viral capsid [3].

Compilation

Simply call make on the main folder of each project. The executable files will be generated on the bin folder with names afmeniscus or icovirus.

Execution

The programs are called simply by their name, with no additional parameters. The exectution produces four files:

1. energy_sweeps.dat: Energy as a function of the steps, where each step involves NxM test moves.

2. initial_lattice.dat: As the name indicates, simply the original configuration

3. minimised_lattice.dat: Snapshot of the configuration at the very last step

4. mean_minim_lattice.dat: Average configuration considering multiple steps (configured on the header files). The results produced by this file can be shown by calling the python script in the bin folder: python3 plot_repp.py

References

[1] Jang, G. C. Schatz, and M. A. Ratner, The Journal of Chemical Physics 116, 3875 (2002)

[2] J. Jang, G. C. Schatz, and M. A. Ratner, Phys. Rev. Lett. 92, 085504 (2004)

[3] C. Carrasco, M. Douas, R. Miranda, M. Castellanos, P. A. Serena, J. L. Carrascosa, M. G. Mateu, M. I. Marques, and P. J. de Pablo, PNAS 106, 5475 (2009)