General Overview

An additional interface code (MM_Interface) and an adapted classical force field code (Gromos[129]) are needed to run CPMD in fully hamiltonian hybdrid QM/MM mode[130]. This code requires a special license and is not included in the standard CPMD code. To create a makehttp for compilation of a QM/MM enabled CPMD binary, you have to add the -qmmm flag when executing the mkconfig.sh script (see section 2). The resulting binary can be used for normal CPMD runs as well as for QM/MM simulations.