MacroModel Reference Manual - ISP

Chapter 4: Operation CodesLMCS can be combined with MCMM search. Tests have confirmed that the most efficient use ofLMCS is to allow explicit torsional rotation of key torsion bonds, especially in acyclic structures.Therefore, you can combine LMCS with TORS commands (with RCA4 if necessary)without restriction. MOLS commands can also be applied to translate/rotate independentlymovable molecules. See also the MCOP command.arg1Number of Monte Carlo steps to be carried out before stopping0 Carry out the search until arg2 structures have been found. We do not recommendthe use of this default.arg2Maximum 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 The maximum number of conformations to retain while running.arg3Number of low-frequency modesLMCS will explore the first |arg3| number of modes.0 Default: 10 (pure modes).0 Frequency of using LMCS-SHAKE (must be in range 0 to 1).