QMMM_Dynamics

Dynamical simulations within QM/MM framework can be initiated using

task qmmm  dynamics

directive. User has to specify the region for which simulation will performed. If dynamics is performed only for the classical parts of the system (QM region is fixed) then ESP point charge representation (density espfit) is recommended to speed up simulations. If this option is utilized then wavefunction file (.movecs) has to be available and present in the permanent directory (this can be most easily achieved by running energy calculation prior to dynamics).