Scripts.DatabankLib.openmm_parser module

Scripts.DatabankLib.openmm_parser.openmm_input(input, type)[source]

Scripts.DatabankLib.openmm_parser.read_inp_input(input)[source]

Scripts.DatabankLib.openmm_parser.read_xml_input(input)[source]

class Scripts.DatabankLib.openmm_parser.OpenMMParser(filename, type)[source]

Bases: object

set_tempurature(temp)[source]

set_pressure(pressure)[source]

set_ptype(ptype)[source]

set_dt(dt)[source]