ABCC : Application's document Page

ANALYZE At ABCC
Name: 
ANALYZE
Version(s): 


Category:

Molecular Modeling; XRay/NMR Structure Refinement



Author(s)/Vendor(s):

Dr. Adam Liwo
Faculty of Chemistry, University of Gdansk
Sobieskiego 18, 80-952 Gdansk, Poland
e-mail: adam@rutyl.chem.univ.gda.pl

Dr. Cezary Czaplewski
Baker Laboratory of Chemistry, Cornell University
Ithaca, NY 14851-1301
e-mail: czarek@scheraga2.chem.cornell.edu

The NMR part of ANALYZE includes the core part of the
MORASS package from Dr. D. Gorenstein laboratory, Purdue
University West Lafayette, IN.



Program Description:

ANALYZE processes the dihedral-angle files obtained from
calculations (usually global conformational analysis with the EDMC
method) using ECEPPAK. These functions include the following:

1. Calculations of conformational characteristics, such as hydrogen
bonds, turn position and types, RMS deviation from a reference
conformation, interchromophore distances, interproton distances,
etc.

2. Calculation of Boltzmann-averaged properties of the
conformational ensemble.

3. Calculate the dihedral angles from supplied Cartesian
coordinates.

4. Cluster analysis of the conformational ensemble by the minimal
spanning tree or minimum-variance method.

5. Fitting the statistical weights of the conformations so as to
achieve the best agreement between the calculated average and
experimental NOE spectra and coupling constants.



Computer platform(s):

SGI
 


Location:

/usr/local/fbscapp/analyze
  


Access:

set path = ($path /usr/local/fbscapp/analyze/bin)
analyze-clust 
  or
analyze-morass
  


Documentation:

Various documents in the /usr/local/fbscapp/analyze/doc
directory. Manual also available on-line on the website.
 


Web Site:

http://www.tc.cornell.edu/Research/Biomed/CompBiologyTools/analyze/
 


ABCC Contact Person:

Sarangan Ravichandran
301-8461991
sravi@ncifcrf.gov 



Created By:

miaskiew



Created Time:

2001-11-01


Updated By:

miaskiew



Updated Time:

2002-05-31





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