Simulations

Molecular mechanics and dynamics simulation functions are essential tools for testing and optimizing force fields. Two types of simulation engines are supported in DFF.

• The native simulation engine includes energy calculation, minimization, and molecular dynamics. These are core energy computations in DFF and are useful for parameterization and validation.

• External simulation engines, LAMMPS and GROMACS, are included mainly for validation of force field assignments and for export to those engines. The exported input files can be adapted readily for extended simulations.