[2639] in Software_Announce
Cambridge Structural Database installed on Athena
daemon@ATHENA.MIT.EDU (Alex T Prengel)
Fri Aug 17 20:43:07 2007
To: software-announce@mit.edu
cc: alexp@mit.edu, cfyi@mit.edu, facdev@mit.edu, marzari@mit.edu,
kajosalo@mit.edu
Date: Fri, 17 Aug 2007 20:42:58 -0400
From: Alex T Prengel <alexp@MIT.EDU>
I've installed the Cambridge Structural Database on Athena for Sun and Linux.
The Cambridge Structural Database is a database of bibliographic,
chemical and crystallographic information for organic molecules and
metal-organic compounds. It is distributed with a number of client
applications:
ConQuest (cq): search and information retrieval utility
Mercury (mercury): structure visualization application
Vista (vista): statistical analysis and display of geometric data
PreQuest (prequest): database creation in CSD format
Mogul (mogul): knowledge base for molecular geometry
IsoStar (run_isostar): knowledge base of intermolecular interactions
The system is complex and you'll need to study a fair bit of
documentation to become proficient; the What Runs Where entry at
http://web.mit.edu/acs/www/simulation.html#cambsd has the details of
launch commands and links to the documentation and tutorials. Local
support is available through the link to the MIT Library support site
from the URL above.
A domain-based key limiting access to MIT IP address ranges is in effect. If
you need to run it on an off-campus machine you'll need to be running the MIT
VPN to get an IP address in the authorized range.
Alex
