MacroModel Reference Manual - ISP

Chapter 3: Running MacroModel with the Simplified Input FileThe keywords for the simplified MacroModel input file are given in Table 3.2.Table 3.2. Keywords for the simplified MacroModel input fileKeyword SyntaxINPUT_STRUCTURE_FILE filenameFORCE_FIELD {MM2*|MM3*|AMBER*|AMBER94|OPLS|MMFF|MMFFs|OPLS_2001|OPLS_2005}SOLVENT {None|Water|Octanol|CHCL3}DIELECTRIC_CONSTANT constELECTROSTATIC_TREATMENT{Constant dielectric|Distance-dependent |Force-field defined }DescriptionName of the input structure file. NO DEFAULT.Force field. Default: OPLS_2005 . See the FFLD opcode.Solvent to use (continuum solvation model). Default:Water. See the SOLV opcode.Dielectric constant. Default: 1.0. See the FFLD opcode.Electrostatic treatment. Default: Constantdielectric. See the FFLD opcode.CHARGES_FROM {Force field|Structure file}CUTOFF {Normal|Extended|None}MINI_METHOD {PRCG|TNCG|OSVM|SD|FMNR|LBFGS}MAXIMUM_ITERATION nCONVERGE_ON {Gradient|Energy|Movement|Nothing}Source of partial charges to use for electrostatics.Default: Force field. See the CHGF opcode.Default: Normal. See the EXNB opcode.Minimization method. Default: PRCG. See the MINIopcode.Maximum number of iterations in a minimization.Default: 5000. See the MINI opcode.Quantity to use for testing the convergence of the minimization.Default: Gradient. See the CONV opcode.CONVERGENCE_THRESHOLD thresh Threshold for minimization convergence. Default: 0.05.See the CONV opcode.CONFSEARCH_METHOD {MCMM|Confgen|Lowmode|Mixed|mcmm|cgen|lmod|lmcs}MULTI_LIGAND {True|False}Conformational search method. Default: MCMM. See theMCMM, LMCS, LMC2, and CGEN opcodes.Specify whether the input contains multiple ligands(rather than a set of conformers). Used for serialsearches. Default: True.INCONFS_PER_SEARCH nconf Number of input conformations per search. Default: 0.See the MCOP opcode.28MacroModel 9.7 Reference Manual