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 |