Key points are not available for this paper at this time.
Molecular mechanics methods are widely-used for simulations of biomolecules. A molecular topology file containing all atom types, which depend on the chemical environment, must be constructed. MKTOP is a free-software capable of automatic atom type recognition and construction of molecular topologies for GROMACS, being a useful tool for its users.
Ribeiro et al. (Tue,) studied this question.