MacroModel Reference Manual - ISP

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Opcode IndexHHADD............................................................ 45, 45HDEL.................................................................. 45IIMCC................................................................ 133IMPO................................................................ 131IMPS 109, 114, 128, 130, 131, 132, 133, 137, 145,146ITBS................................................................ 133ITOR (obsolete)............................................... 131JJRED........................................................ 150, 151JWRT........................................................ 150, 152LLIGB.............................. 5, 51, 101, 113, 114, 141LMC2. 3, 5, 8, 9, 20, 21, 23, 28, 44, 76, 78, 84, 90,98, 99, 103, 105, 144, 148, 152, 153LMCS. 3, 5, 8, 9, 20, 21, 23, 28, 44, 58, 59, 61, 76,78, 83, 84, 86, 87, 88, 90, 91, 92, 93, 103, 104,105, 106, 139, 144, 148, 152, 153LOGP.............................................................. 7, 41DEBG GV ................................................. 147LOOP........................ 5, 9, 76, 84, 93, 96, 103, 105DEBG GV ................................................. 147LPOP.................................................................. 96MMBAE 5, 6, 8, 20, 21, 23, 44, 46, 49, 65, 68, 70, 71,82, 84, 138, 152DEBG GV ................................................. 147MCLO................................ 109, 120, 130, 137, 145MCMF................................................................ 116MCMM. 3, 5, 8, 9, 20, 21, 23, 28, 31, 32, 45, 51, 76,80, 83, 84, 86, 87, 88, 89, 91, 93, 101, 102, 103,105, 106, 107, 108, 109, 111, 114, 115, 127, 139,152, 153MCNV.................. 84, 102, 103, 108, 109, 128, 137MCOP...... 28, 29, 83, 84, 88, 89, 90, 103, 103, 139MCRC.................................................... 6, 106, 106MCSD 109, 110, 118, 120, 127, 130, 134, 136, 137,138, 145, 146MCSM.................... 45, 76, 108, 111, 114, 115, 116MCSS...................... 88, 89, 92, 101, 102, 103, 105MCTS................................................................ 107MDAP................................................................ 123MDAR................................................................ 122MDAV................................................................ 126MDBA................................................................ 124MDDA................................................................ 124MDDI................................................................ 123MDFR................................................................ 129MDFT................................................................ 127MDIT........................................................ 117, 126MDMC................................................................ 127MDMT........................................................ 119, 122MDRE........................................................ 117, 129MDSA........................................ 118, 120, 130, 137MDVE........................................................ 118, 129MDYN 117, 120, 121, 122, 123, 124, 126, 127, 129,130, 136, 137, 138MHBD........................................................ 120, 125MINI. 4, 28, 41, 42, 44, 52, 53, 54, 56, 57, 60, 61,62, 63, 75, 80, 81, 82, 83, 84, 93, 98, 99, 101,103, 108, 109, 140, 142, 144, 145, 146MMOD.................................................................. 32MNTA................................................................ 170MOLS. 51, 87, 89, 91, 92, 101, 102, 103, 104, 108,109, 112, 112, 114, 127, 128, 129, 137, 144, 147MSYM................ 5, 74, 78, 79, 80, 84, 95, 172, 174MTST.................................................... 56, 60, 146MULT. 9, 21, 31, 32, 44, 52, 56, 60, 75, 76, 80, 81,83, 101, 115, 152MWRT.............................................................. 4, 56NNANT............................................................ 79, 80NORE.................................................................. 81NPRC........................................ 8, 21, 22, 139, 152NSEQ........................................ 74, 79, 79, 79, 172NSRF.............................................. 74, 79, 80, 172NSRO...................................... 74, 79, 79, 172, 174RRCA4..... 51, 89, 91, 101, 103, 108, 111, 112, 113,114, 116, 127, 137READ 16, 31, 31, 32, 41, 44, 45, 49, 50, 52, 65, 68,72, 76, 80, 81, 83, 84, 101, 103, 108, 129REST.................................................................. 44244MacroModel 9.7 Reference Manual
Opcode IndexRRHO.......................................................... 59, 146RWND.......................................... 8, 44, 83, 91, 141SSDLP.................................................. 4, 52, 61, 88SEED........................................................ 111, 152SMPL................................................................ 116SOLV.................. 2, 28, 34, 35, 39, 41, 42, 80, 172SPAT............................................................ 9, 154SPMC... 5, 8, 9, 20, 23, 83, 84, 102, 103, 105, 109,111, 112, 114, 153SRNO................................................................ 117SUBS 3, 32, 38, 64, 66, 67, 72, 82, 84, 95, 129, 141,144, 151, 172TTCMP........................................................ 133, 134TIME............................................................ 8, 150TOPN...................................................... 32, 32, 44TORC........................................ 101, 108, 115, 116TORS. 51, 87, 89, 91, 92, 101, 102, 104, 107, 108,109, 110, 111, 112, 113, 114, 127, 128, 129, 144TRED.................................... 18, 31, 32, 44, 80, 81TRES................................................................ 112VVBR2.................................................. 4, 58, 98, 99VDWB................................ 3, 51, 51, 114, 141, 219VIBR........................................................ 4, 57, 58WWRIT...................... 31, 32, 82, 118, 126, 129, 147ZZMAT................................................ 109, 120, 134MacroModel 9.7 Reference Manual 245
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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 2: Running MacroModel2.3.3.
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Chapter 2: Running MacroModelalso s
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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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Chapter 4: Operation Codes1 The cur
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Chapter 4: Operation Codes1 Use fas
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Chapter 4: Operation Codesway on th
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Chapter 4: Operation Codes
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Chapter 4: Operation CodesIf solvat
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Chapter 4: Operation CodesFMNR has
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Chapter 4: Operation Codesarg1Listi
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Chapter 4: Operation Codesnarg3For
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Chapter 4: Operation Codesarg3 Symm
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Chapter 4: Operation Codes4.7 Const
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Chapter 4: Operation CodesIf a SUBS
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Chapter 4: Operation CodesASL3 —
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Chapter 4: Operation Codes>0 Specif
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Chapter 4: Operation CodesThe const
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Chapter 4: Operation Codesarg2Clear
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Chapter 4: Operation CodesADDC —
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Chapter 4: Operation Codesarg7Compa
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Chapter 4: Operation CodesFor examp
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Chapter 4: Operation Codesarg1arg2a
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Chapter 4: Operation Codes4 Rotate
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Chapter 4: Operation Codesarg1−1A
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Chapter 4: Operation CodesAUOP —
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Chapter 4: Operation CodesLMCS can
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Chapter 4: Operation CodesLMC2 is i
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Chapter 4: Operation Codesarg6Allow
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Chapter 4: Operation Codes• Rings
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Chapter 4: Operation Codesarg1Param
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Chapter 4: Operation Codes2 H×v is
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Chapter 4: Operation Codesarg8Spars
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Chapter 4: Operation CodesSPMC sear
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Chapter 4: Operation Codes0 Use set
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Chapter 4: Operation Codes−1arg5D
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Chapter 4: Operation Codesarg2 Line
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Chapter 4: Operation CodesSEED —
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Chapter 4: Operation Codesfrom with
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Chapter 4: Operation Codesarg1-4Ato
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Chapter 4: Operation CodesnWrite ev
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Chapter 4: Operation Codesarg3Molec
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Chapter 4: Operation Codes0 Time in
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Chapter 4: Operation CodesMDAP —
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Chapter 4: Operation CodesMHBD —
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Chapter 4: Operation CodesMDFT —
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Chapter 4: Operation Codesment. We
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Chapter 4: Operation Codesarg7Time_
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Chapter 4: Operation Codesarg6Inter
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Chapter 4: Operation Codes1 Do not
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Chapter 4: Operation Codesarg 8Maxi
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Chapter 4: Operation CodesThis comm
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Chapter 4: Operation Codes4.15 Misc
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Chapter 4: Operation Codes45 [NEW]
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Chapter 4: Operation Codes100 Set n
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Chapter 4: Operation Codes252 GV, c
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Chapter 4: Operation Codes931 Turns
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Chapter 4: Operation Codesarg2arg3a
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Chapter 4: Operation Codesarg1Numbe
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Chapter 4: Operation Codes4.16 Conf
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Chapter 4: Operation Codes−3do no
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Chapter 4: Operation Codesarg7Minim
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Chapter 4: Operation CodesConfGen i
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Chapter 4: Operation Codesarg6Maxim
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Chapter 5: MINTAthat energy well. N
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Chapter 5: MINTAature. Note that H
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Chapter 5: MINTA0 Numerical integra
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Chapter 5: MINTAconformational sear
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Chapter 5: MINTAtion (25,000 total
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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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Page 229 and 230: MacroModel Reference ManualAppendix
Page 231 and 232: Appendix E: The BMFF ProtocolBefore
Page 237 and 238: Appendix G: MINTA BackgroundL(s)
Page 239 and 240: Appendix G: MINTA Backgroundpath in
Page 241 and 242: Appendix G: MINTA BackgroundDirect
Page 243 and 244: Appendix G: MINTA BackgroundPaulsen
Page 245 and 246: MacroModel Reference ManualReferenc
Page 247 and 248: References26. Sefler, A. M.; Lauri,
Page 249 and 250: References52. Kaminski, G. A.; Frie
Page 251: Opcode IndexBold face page numbers
Page 256: 120 West 45th Street, 29th FloorNew
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