schrodinger.application.desmond.fep_scholar_msj_generator module¶
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class
schrodinger.application.desmond.fep_scholar_msj_generator.
FEPScholarMsjGenerator
(jobname, cd_params, structure_fname, force_field='OPLS_2005', ensemble='NPT', sim_time='5000', rand_seed='2015', complex_box_buffer_width=5.0, trj_interval=24.0)[source]¶ Bases:
object
This class generates master msj file that manages both solvent and complex legs of the FEP simulation.