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 |