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633. DNMR6: Calculation of NMR Spectra Subject to the
Effects of Chemical Exchange
by Jay H. Brown and C. Hackett Bushweller, Department of Chemistry, University of Vermont, Burlington, Vermont 05405-0125 DNMR6 is a program that calculates NMR spectra (I = 1/2) that are subject to the effects of chemical exchange. DNMR6 is a conversion of DNMR4 (C. H. Bushweller, L. J. Letendre, J.A. Brunelle, H. S. Bilofsky, R. Whalon and S. H. Fleishman, QCPE 466) to the VMS VAX FORTRAN 77 format. As of this submission, DNMR6 is running on a VAX 4000 computer. DNMR6 retains all the modifications of DNMR3 (D. A. Kleier and G. Binsch, QCPE 165) that were incorporated into DNMR4.1 Included with DNMR6 is LORSHP. LORSHP is a program that applies a Lorentzian shape to each resonance line in the DNMR6 output data file and scales the information for plotting on an HP 7550A or compatible plotter. LORSHP is not a plotting program, but it can be used in conjunction with plotting programs that run on a personal computer. _________ Reference: 1. QCPE Bulletin, 3, 103 (1983). Lines of Code (DNMR6.FOR): 2231 Lines of Code (LORSHP.FOR): 183 FORTRAN 77 (VAX) |