Force field is a system of equations that describes the basic physical interactions in a
molecular system. It represents the total potential energy of a system of particles and
can be described by the sum of intramolecular interactions, pairwise potentials, threebody
potentials and so on. The force field is typically divided into bonded and nonbonded
categories. Non-bonded interactions include intermolecular van der Waals
and Coulombic interactions, and usually in molecular dynamics simulations, for reasons
of computational efficiency, only pairwise potentials are considered. Many force
fields, like the one employed in this study, have been parametrized in such a way as
to include other many body effects, and for this reason sometimes are called
effective
pair potentials
. Bonded interactions include intramolecular forces due to bonding,
angle bending and torsions (see Figure 2.5). The total energy of a system is given by:
Force field is a system of equations that describes the basic physical interactions in amolecular system. It represents the total potential energy of a system of particles andcan be described by the sum of intramolecular interactions, pairwise potentials, threebodypotentials and so on. The force field is typically divided into bonded and nonbondedcategories. Non-bonded interactions include intermolecular van der Waalsand Coulombic interactions, and usually in molecular dynamics simulations, for reasonsof computational efficiency, only pairwise potentials are considered. Many forcefields, like the one employed in this study, have been parametrized in such a way asto include other many body effects, and for this reason sometimes are calledeffectivepair potentials. Bonded interactions include intramolecular forces due to bonding,angle bending and torsions (see Figure 2.5). The total energy of a system is given by:
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