Force Fields

Abstract

In this chapter, we discuss only basic functional expressions of the potential energy function, emphasizing the simple forms typically used for biomolecules. For biomolecular systems, computational speed is premium, and the use of more complex terms (higher-order expansions, cross terms, etc.), as employed for accurate modeling of smaller systems, is not practical. The next chapter discusses important topics related to this computational complexity of the nonbonded terms: spherical cutoff techniques, fast electrostatic evaluation techniques (Ewald and fast multipoles), and implicit solvation alternatives.