Re: ESR simulation software

[Bob Funchess <bobf "at@at" MolecularSimulationsInc.com>]

 Dale Andrew Braden wrote:
 >
 > Dear CCL,
 >
 > Does anybody know of any software (for PC, Mac, or SGI) that would
 > allow me to simulate ESR spectra of systems in which both the g and
 > A tensors are anisotropic?
 Two caveats:  This was about 8 years ago, and I was doing deuterium NMR
 instead of ESR, so I'm not absolutely positive about the A tensor.
 I believe that FORTRAN source code for doing this is distributed with
 one of the Advances in Magnetic Resonance books... volume 8 or 9, I
 think.  It used to be on a 5.25" high density MS-DOS diskette that came
 with the book.  The software is from Jack Freed's group at Cornell.
 (The actual reference is Schneider, D.J. and Freed, J.H. in _Spin
 Labeling: Theory and Applications_, vol. 8; Berliner, L., Ed.; Academic
 Press 1989; Chapter 1.)
 I seem to vaguely remember having to rewrite some of the sections which
 used double precision complex algebra routines to get it to work on
 either the SGI or PC (or maybe both) because the FORTRAN compiler we had
 didn't support that construct at the time.  This may or may not still be
 a problem, but it's not an insurmountable one; you just have to keep
 track of the real and imaginary components yourself.
 Regards,
        Bob Funchess
 --
 Dr. Robert B. Funchess                    bobf "at@at" msi.com
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