Code used to calculate contact angles

This is a piece of python code used to determine contact angles of a droplet on a surface. A 2D number-density map from Gromacs MD simulations is in need. This piece of code was written by Le Nhan Pham, a postdoctoral research fellow at Institute for Frontier Materials (IFM) - Deakin University. This code is a part of a project with the aim to develop a new MD force field for simulation of biological molecules adsorbed on the MoS₂ surface. The code is self-explanatory.

If you use this code for your work, please cite the following paper.

"Pham, L. N.; Walsh, T. R. Force Fields for Water–Surface Interaction: Is Reproduction of the Experimental Water Contact Angle Enough? Chem. Commun. 2021, 57 (27), 3355–3358. doi:10.1039/d1cc00426c".

MoSu-CHARMM force field has been published

All parameters in the Chem. Commun. Paper above should be used in MoSu-CHARMM for simulations of biological molecules adsorbed on the MoS₂ surface. All information about MoSu-CHARMM can be found in the following paper:

"Pham, L. N.; Walsh, T. Predicting Biomolecule Adsorption on MoS₂ Nanosheets with High Structural Fidelity. Chem. Sci. 2022 doi:10.1039/D1SC06814H"

*Please cite all two papers above if you use MoSu-CHARMM in your works