Advantages

The advantages of the MTFF method are multifold.

• By limiting a force field to the data of its constituent fragments, an MTFF is more transferable and accurate than traditional force fields. No compromise is needed.

• Definition of fragments is much more intuitive than definition of atom types. Given certain simple conditions, fragments can be generated by computer programs without human intervention.

• Parametrization of an MTFF is easier than parametrization of a classical force field. Each force field is made from a small number of fragments, so the amount of data is small. Each force field is also made independently, so the number of variable parameters can be minimized.

• These advantages come with the trade-off that force fields are made on demand, which is not as convenient as using a traditional force field. However, by using a database to store computed data and force fields, that burden can be reduced or eliminated, because the needs of each individual modeler are limited.