MacroModel Reference Manual - ISP

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Appendix D: Force-Field File FormatFigure D.6.C Out of Plane Bending Opt. DescriptorC --- -- ----- ------- ---- ----------C Angle Const. Atm1 Atm2 Atm3 Atm4-25 C2 * O2 * 00 * 00 0.0000 0.8000 0000 0000 0000 0000 O 15 C2 * 00 * 00 * 00 0.0000 0.0500 0000 0000 0000 0000 O 15 CP * 00 * 00 * 00 0.0000 0.0500 0000 0000 0000 0000 A 2 C+, TL 1703(84)5 CR * C2 * 00 * 00 0.0000 0.8000 0000 0000 0000 0000 A 2 C*(Csp2), WCS (CU)Figure D.7.C Van der Waals Interactions Opt. DescriptorC --- --- ----- ------------ ---- --C Radius Eps Offset Charge Atm1 LpC (ang) (kcal/mole) (ang)-6C1 1.9400 0.0440 0.0000 0000 O 1C2 1.9400 0.0440 0.0000 O200 O 1C2 1.9400 0.0440 0.0000 0000 O 1C3 1.9000 0.0440 0.0000 0000 O 1 1 aC3 2.0000 0.0440 0.0000 0000 M 1 1 b Osawa MM2', Tet, 2769 (83)204MacroModel 9.7 Reference Manual
Appendix D: Force-Field File FormatFigure D.8.C Special Van der Waals Interactions Opt. DescriptorC ------- --- --- ----- ------------ ---- ----------C Radius Eps Atm1 Atm2C (ang) (kcal/mole)-26 C3 H1 3.3400 0.0460 0000 0000 O 1 Special C3-H1 part of MM26 H2 Lp 2.4000 0.0240 0000 0000 O 1 2 a6 H2 Lp 2.4900 0.0187 0000 0000 A 2 2 b LKB (JMolStr, 417 (83)) HBonding6 H3 Lp 2.5250 0.0233 0000 0000 O 1 2 a6 H3 Lp 2.4900 0.0187 0000 0000 A 2 2 b LKB (JMolStr, 417 (83)) HBondingFigure D.9.C Hydrogen Bond Interactions (function and params from AMBERC modified for Lp-containing oxygens)C -----------------------------------------------------------C Acceptor Donor C/100 D/100 Atm1 Atm2 Atm3 Atm4-27 H1 O3 90.0000 40.0000 S100 00007 H3 OM 72.0000 24.0000 0000 00007 H3 O3 30.0000 12.5000 0000 00007 H3 O2 42.5000 10.0000 0000 00007 H3 F0 75.0000 24.0000 0000 0000MacroModel 9.7 Reference Manual 205
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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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Page 177 and 178: Chapter 5: MINTAature. Note that H
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Page 181 and 182: Chapter 5: MINTAconformational sear
Page 183 and 184: Chapter 5: MINTAtion (25,000 total
Page 185 and 186: MacroModel Reference ManualAppendix
Page 191 and 192: Appendix C: Atom and Bond TypesTabl
Page 199 and 200: Appendix D: Force-Field File Format
Page 211: Appendix D: Force-Field File Format
Page 231 and 232: Appendix E: The BMFF ProtocolBefore
Page 237 and 238: Appendix G: MINTA BackgroundL(s)
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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 and 252: Opcode IndexBold face page numbers
Page 253 and 254: Opcode IndexRRHO...................
Page 256: 120 West 45th Street, 29th FloorNew
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