MacroModel Reference Manual - ISP

Chapter 4: Operation Codes4.16 ConfGenConfGen (CGEN opcode) is a very flexible and fast conformational searching technology forligands. This section lists the opcodes associated with the ConfGen facility. Full details of theConfGen facility, including the Maestro interface, are given in the ConfGen User Manual.ConfGen is a separate module and requires additional licensing. The opcodes listed here arenonfunctional without such a license. See the Installation Guide for information on obtaininglicenses.CGEN — ConfGenarg1arg2Maximum number of structures to request from ConfGenMaximum number of structures to retain while running0 The maximum number of conformations to retain while running is the value specifiedin arg1 or 10,000, whichever is greater>0 This is the maximum number of conformations to retain while runningarg4Peripheral sampling option1 Rapid Sampling: only generate conformers in which at most one peripheral group isrotated away from its lowest internal energy conformation2 Thorough Sampling: sample all combinations of rotations of peripheral groupsarg6Allowable interatomic approach distanceFraction of sum of van der Waals radii which is used as a closest atomic approachlimit (default: 0.25)arg8Verbose reporting on CGEN processingRelated DEBG flag: 200.CGOP — ConfGen OPtionsCGOP is one of a number of opcodes (CGOP, CGO2, CGO3, CGO4, CGO5, CGO6) that provideaccess to additional options for the ConfGen facility.MacroModel 9.7 Reference Manual 155