ABCC : Application's document Page

Jaguar At ABCC
Name: 
Jaguar
Version(s): 
4.1059
Category: 
Quantum Chemistry
Author(s)/Vendor(s): 
Schrodinger, Inc., Portland, Oregon
Program Description: 
Jaguar is a general use ab initio electronic structure package.
It was designed to increase the speed of ab initio calculations.

Jaguar's strongest points are:
-- fast DFT calculations
-- very fast LMP2 (Localized MP2) calculations
-- accurate determination of solute geometries and solvation
energies
-- good convergence for transition metal containing systems
Computer platform(s): 
SGI (Origin 2000 system only)
Location: 
/usr/localapp/schrodinger/
Access: 
Running Jaguar requires an account at ABCC's SGI Origin 2000
system.

To start the Maestro graphical user interface:

 if ($?LM_LICENSE_FILE) then
setenv LM_LICENSE_FILE ${LM_LICENSE_FILE}\
:/usr/local/flexlm/licenses/schrodinger_nciiris.dat
 else
setenv LM_LICENSE_FILE \
/usr/local/flexlm/licenses/schrodinger_nciiris.dat
 endif
setenv SCHRODINGER /usr/localapp/schrodinger
set path = ($path $SCHRODINGER)
maestro

To submit a Jaguar calculation into the PBS batch system
on Origin2000 use the interactive command:
    RunJaguar
which will lead you through the submission process.
Documentation:
Web Site: 
http://www.schrodinger.com/Products/jaguar.html
ABCC Contact Person: 
Karol Miaskiewicz
miaskiew@ncifcrf.gov
301-8465664
Created By: 
miaskiew
Created Time: 
2002-04-23
Updated By: 
miaskiew
Updated Time: 
2002-05-08
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