Force Field development

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First principles van der Waals Force Field

Using our accurate quantum mechanical calculations, we develop terms to capture the dispersion interactions between molecules and materials interaction with different gases. We have validated the FF with comparisons to the equation of state of each gas or by checking the isotherms for the material and molecules.

Force Field for molecular machines

We have started the development of force fields that can capture the interactions of molecular machines. The idea is similar to the electron force field where by putting an extra damping function for different electronic state we can capture the different postions for the moving molecule