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489. 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
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
MOLDYN is written in FORTRAN 77 for VAX computers
running under VMS. The program is accessed in an
interactive mode on standard video display terminals.
It can be easily converted to run on other computers
(such as Data General MV-series computers). The
plotter package calls Zeta-compatible FORTRAN Plotting
Subroutines and may be removed if not desired.
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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 77 (VAX)
Lines of Code: 5000
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