Molecular Simulations with MTPs

Together, the combination of atom types that make use of added information between different atoms of similar chemical nature and fits over distinct conformations and molecules can help strengthen the MTP coefficients. The benefits of averaging over both conformations and molecules was demonstrated in References [39] and [115]. 

Finally, we note that the above-mentioned penalties that can be included in the linear least-squares fit can provide the means to restrain the new MTP coefficients around an existing PC force field in a controlled way. While the new monopoles will remain close to the original PC values, the higher MTPs will typically be of limited intensity, thereby generating a new set of coefficients that is akin to a perturbation of the original PC force field [56], 

Including MTPs in a molecular simulation brings its own set of features and caveats. In the following, we highlight a number of points one may wish to keep in mind when working with MTPs. 

---