MD Engine

MD engine with Van der waals and Coulomb interactions. Parameters are obtained from the OPLS force field. The create_box.py utility can be used to generate the initial condition of any noble gas and salt combination.

python md.py ar_liq.pdb run.mdp

2D He-Ar Gas

3D He-Ar Liquid

2D He-Xe NaCl Gas

3D MgCl Liquid