MacroModel Reference Manual - ISP

Appendix D: Force-Field File FormatFigure D.1.C Field 1 (Origin): O = Original MM2, M = Modified Parameter, A = Additional ParmeterC Field 2 (Quality): 1 = Final Values, 2 = Tentative Values, 3 = Low Quality ValueC Field 3C Field 4C Field 5C Alternate 001: a = Original MM2, b = Osawa (Tet, 2769 (83)) MM2' modification of C and H parameters.C Alternate 002: a = Original MM2, b = Kroon-Batenburg (JMolStr, 417 (83)) special Lp-H interactionC to give proper hydrogen bonding geometries and energies.C Alternate 003: a = MM2(87) (Allinger, JOC, 5162 (87)), b = Still/Goldsmith (JOC, 951 (87))CC Interaction Template:C XX - XX - XX - XX 0.0000 0.0000 0.0000 0000 0000 0000 0000 1 2 3 4 5 Alt a CommentsC Substructure Interaction Template:C XX XX XX XX 0.0000 0.0000 0.0000 1 2 3 4 5 Alt a CommentsC Substructure Charge Template:C 1 2 3 4 5 6 7 8 9 10 1 2 3 4 5 Alt aC to give proper hydrogen bonding geometries and energies.C Alternate 003: a = MM2(87) (Allinger, JOC, 5162 (87)), b = Still/Goldsmith (JOC, 951 (87))CC Interaction Template:C XX - XX - XX - XX 0.0000 0.0000 0.0000 0000 0000 0000 0000 1 2 3 4 5 Alt a CommentsC Substructure Interaction Template:C XX XX XX XX 0.0000 0.0000 0.0000 1 2 3 4 5 Alt a CommentsC Substructure Charge Template:C 1 2 3 4 5 6 7 8 9 10 1 2 3 4 5 Alt a196MacroModel 9.7 Reference Manual