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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
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Reference:
1. D. J. Craik, A. Kumar, G. C. Levy, J. Chem. Inf.
Comput. Sci., 23, 30-38 (1983).
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FORTRAN (IBM VS2.2 PUTT8801)
Lines of Code: 10,985
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