CSD: Difference between revisions

From DISI
Jump to navigation Jump to search
No edit summary
No edit summary
Line 1: Line 1:
The Cambridge Structural Database contains crystallographic data on small organic molecules (much like the PDB).  
The Cambridge Structural Database contains crystallographic data on small organic molecules (much like the PDB).
 
Our license for 2014 is installed on sgehead in [[cluster1]].
login to sgehead1 and run the following command to correctly initialize your environment:
 
    $ source /raid3/software/csd/current.csh


login to sgehead and run the following command to correctly initialize your environment:
source /nfs/software/csd/current/env.csh
You can then run Conquest by executing the command:
You can then run Conquest by executing the command:
 
cq
    $ cq
 
This will be calling the file: /raid3/software/csd/current/bin/cq
 
In case you are prompted for a licence for any reason, it is located in
In case you are prompted for a licence for any reason, it is located in
 
/nfs/software/csd/current/csd/csd_licence.dat
/raid3/software/csd/current/csd/csd_licence.dat
 
If this fails with the error Tcl Error about no display, you may have to login using:
If this fails with the error Tcl Error about no display, you may have to login using:
  ssh -Y sgehead
  ssh -Y sgehead
Which forwards your X session.
Which forwards your X session.
If you want help using ConQuest, try the documentation:
If you want help using ConQuest, try the documentation:
  http://www.ccdc.cam.ac.uk/support/documentation/conquest/ConQuest/toc.html
  http://www.ccdc.cam.ac.uk/support/documentation/conquest/ConQuest/toc.html


Return to [[:Category:Software]]
Return to [[:Category:Software]]

Revision as of 15:34, 18 March 2014

The Cambridge Structural Database contains crystallographic data on small organic molecules (much like the PDB). Our license for 2014 is installed on sgehead in cluster1.

login to sgehead and run the following command to correctly initialize your environment:

source /nfs/software/csd/current/env.csh

You can then run Conquest by executing the command:

cq

In case you are prompted for a licence for any reason, it is located in

/nfs/software/csd/current/csd/csd_licence.dat

If this fails with the error Tcl Error about no display, you may have to login using:

ssh -Y sgehead

Which forwards your X session. If you want help using ConQuest, try the documentation:

http://www.ccdc.cam.ac.uk/support/documentation/conquest/ConQuest/toc.html

Return to Category:Software