Subject: Morass Software Update

From: [email-masked] (Bruce Luxon)
Date: Fri, 13 May 94 13:29:18 -0500

-=-=-=-=--=-=-=-=-=-=-=-=-=  MORASS version 2.1  -=-=-=-=-=-=-=--=-=-=-=-=-

ANNOUNCING NEW MORASS SOFTWARE NOW AVAILABLE ON INTERNET -  May 13, 1994

o MORASS - Multiple Overhauser Relaxation AnalysiS and Simulation - uses
a full hybrid matrix eigenvalue/eigenvector solution to the Bloch equations
to derive cross-relaxation rates and interproton distances.

o MORASS analyzes 2D NMR NOESY data from oligonucleotides and proteins to 
evaluate cross-relaxation rates from which interproton distances are obtained.
These are output in a format suitable for use as distance constraints in 
molecular dynamics calculations.

o MORASS 2.1 will now produce output suitable for display using the graphics
package GRASP.  With GRASP, NOESY constraint differences are displayed
with a .pdb file as pair-wise interactions (constraint differences being the
difference between the theoretical NOESY derived interproton distances and
the distance calculated from the .pdb file). The constraint diffs are 
shown as color-coded cylinders between the two sites and the width of
the cylinders are proportional to the magnitude of the difference.

o GRASP modified to accept MORASS input is available from Dr. Anthony Nicholls
at Columbia Universiy ([email-masked]).

o MORASS 2.1 comes with new, complete and up to date documentation.

o Older MORASS input files should run error-free on version 2.1 .

o MORASS code compiles on SGI Irix 4.04 & 4.0.5H, IBM RS6000, DEC Ultrix & VAX.
It may compile on others but I'm personally not familiar with them.

MORASS IS AVAILABLE FROM -

1. FTP ANONYMOUS to dggpi2.chem.purdue.edu. Tar file is in /pub/morass.

2. GOPHER to www.ccl.net (Ohio Supercomputer Center, Ohio State U.)
   -> Software / Morass

3. GOPHER to nmrfam.wisc.edu (Univ. of Wisconsin, Madison)
   -> Other NMR Gopher Servers and NMR Software Sites / Morass

4. GOPHER to micro.ifas.ufl.edu (University of Florida, Gainsville)
   -> NMR Software / Morass

TO RUN MORASS YOU NEED TO GET -

o morass21.tar.Z  and

YOU MAY ALSO WISH TO GET -

o ../flatwell/flatwell.tar.Z - AMBER flatwell potential code
o cshift/cshift.tar.Z - Chemical shift routine
o ../util/util/tar.Z - AMBER and MORASS utilities
o testout/testout.tar.Z - output files from the test input

CONTENTS of .tar FILE INCLUDE -

o Source code in Fortran
o Makefiles for SGI, IBM RS6K and DEC Ultrix
o Documentation in LaTeX format (also in /docs)
o Sample input files
o Sample output files
o GRASP - MORASS .rgb sample files (also in /grasp)

Note that the DOCS and GRASP files are available separately as noted but
the .tar file contains EVERYTHING.

BRUCE
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