MolSpeckPy Wrapper

class esteem.wrappers.specpycode.SpecPyCodeWrapper(solvent_model='NONE', solvent_reorg='0.0', rootname='rootname', input_filename='input_file', third_order_cumulant='TRUE', num_steps=1000, max_t=300.0, correlation_length_3rd=300, decay_length=500, num_trajs=0, task='ABSORPTION', temperature=300.0, method='CUMULANT', spectral_window=1.5, md_step=0.5, chromophore_model='MD', exec_path='/storage/nanosim/Spectroscopy_python_code/', ncores=4)

Writes input files for Spectroscopy Python Code, runs them, and reads results

Variables:

• input_filename – default value: “input_file”
• rootname – name given to all trajX.dat files - default value: “rootname”
• rootname – default “rootname”
• input_filename – default “input_file”
• third_order_cumulant – default TRUE
• num_steps – default 1000
• max_t – default 300.0
• correlation_length_3rd – default 300
• decay_length – default 500
• num_trajs – default 0
• task – default “ABSORPTION”
• temperature – default 300.0
• method – default “CUMULANT”
• spectral_window – default 1.5
• md_step – default 0.5
• chromophore_model – default “MD”
• exec_path – default “/storage/nanosim/Spectroscopy_python_code/”
• ncores – default 4
• solvent_model – default “NONE”
• solvent_reorg – default 0.0