Interface charmm_dftb

Methods and capabilities

The interface implements following methods (specified by keyword 'method'):

• scc-dftb
• scc-dftb3

All the methods support calculation of following properties:

• energy

The interface implements following solvent models (keyword 'solvent_model'):

• pb

Keywords used

Keywords specific for this interface:

• charmm_dftb_pb_a
• charmm_dftb_pb_b

Other keywords used by this interface:

• charge
• charmm_exe
• charmm_exe_mpi
• dftb_xh_damping
• dftb_xh_damping_exp
• existing_calc_dir
• job_cleanup
• method
• parallel
• solvent_model