MacroModel Reference Manual - ISP

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Chapter 4: Operation CodesIMPS — perform IMPortance SamplingNote:IMPS affects the course of MCLO and MCSD simulations. For the full description ofpossible combinations and what they do, see the MacroModel Technical Manual.This command activates the importance sampling option. Use of this command implies that theinput file contains the output from a conformational search. When this command is encountered,all the structures in the input file are read and the values of the specified torsions andbond angles calculated for each conformation. These are used later in the importancesampling. The energy and number of times the structure was found in the conformationalsearch are also read from the input file. These quantities may be used to weight the importancesampling (this last option is not recommended, see below).Importance sampling also activates calculation of conformational populations which can beused to obtain relative free energies (see MDSA command).Importance sampling can be used either as a replacement or in conjunction with MetropolisMonte Carlo (MMC) in both Monte Carlo and mixed mode simulations. The method isdescribed in detail in the technical manual and examples of command files are provided inChapter 10 of the MacroModel User Manual.arg1Frequency of performing IMPS steps0 Perform an IMPS step each time a MMC step is requested.nPerform IMPS step every n times a MMC step is requested and a Metropolis MonteCarlo step the rest of the time.
Chapter 4: Operation Codesarg7Time_Limit (ps for dynamics, step for MC)If the simulation spends more than this amount of time (or number of steps) consecutivelyaway from known conformations, the program prints the last structure to theoutput file and stops.0 Default: 50>0 Number of ps or steps.
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MacroModel Reference ManualMacroMod
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ContentsDocument Conventions ......
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ContentsChapter 5: MINTA...........
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Document ConventionsIn addition to
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MacroModel Reference ManualChapter
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Chapter 1: Capabilities and New Fea
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Chapter 2: Running MacroModelTable
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Chapter 2: Running MacroModelstruct
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Chapter 2: Running MacroModel2.2 Jo
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Chapter 2: Running MacroModelfile
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Chapter 2: Running MacroModelusing
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Chapter 3: Running MacroModel with
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Chapter 4: Operation Codesarg1Frequ
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Chapter 4: Operation Codesarg3Hydro
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Chapter 4: Operation CodesTable 4.1
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Chapter 4: Operation CodesLimitatio
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Chapter 4: Operation Codesarg3Note:
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Chapter 4: Operation Codes2 Use for
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MacroModel Reference ManualAppendix
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Appendix C: Atom and Bond TypesTabl
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Appendix D: Force-Field File Format
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Appendix E: The BMFF ProtocolBefore
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Appendix G: MINTA BackgroundL(s)
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Appendix G: MINTA Backgroundpath in
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Appendix G: MINTA BackgroundDirect
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Appendix G: MINTA BackgroundPaulsen
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MacroModel Reference ManualReferenc
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References26. Sefler, A. M.; Lauri,
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References52. Kaminski, G. A.; Frie
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Opcode IndexBold face page numbers
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Opcode IndexRRHO...................
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