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561. MOLDYN: A Generalized Program for the Evaluation
of Molecular Dynamics Models Using Nuclear Magnetic
Resonance Spin-Relaxation Data
by Anil Kumar, David J. Craik and George C. Levy, National Institutes of Health Biotechnology, Research Resource for Multi-Nuclei NMR and Data Processing, Syracuse University, Syracuse, New York 13210 Converted by R. Farren, Department of Chemistry, Indiana University, Bloomington, Indiana 47405 This system is a direct conversion of QCPE 489 for use on the IBM 3090 with vector facility. This system makes extensive use of IBM's ESSL (Engineering and Scientific Subroutine Library). This system also makes use of the IBM graPHIGS software system for handling graphics. MOLDYN is a highly interactive, user-friendly, general- purpose computer program for the calculation and evaluation from NMR relaxation data of user-selected molecular dynamics models. Models included in the program describe a variety of molecular motions, from simple isotropic molecular reorientation to complex anisotropic motion with multiple internal motions. This program calculates the NMR relaxation parameters using a user-selected model for molecular motion. The user first selects a model and then is asked to supply the appropriate input parameters for that model. Using these supplied parameters, the program calculates T1, T2 (linewidth) and NOE values for chosen nuclei. The program is designed to allow the user to vary selected parameters over desired ranges or to optimize parameters automatically on the basis of user-supplied experimental data. The computer results may be viewed on the video screen, printed or stored on disk. Plotter facilities are also provided and may be used to evaluate the motional models over a range of parameter values. The program encourages exploration and experimentation on the part of the user. Newer models can be readily incorporated by providing a subroutine for the calculation of the spectral density function.1 _________ Reference: 1. D. J. Craik, A. Kumar, G. C. Levy, J. Chem. Inf. Comput. Sci., 23, 30-38 (1983). _________ FORTRAN (IBM VS2.2 PUTT8801) Lines of Code: 10,985 |