Difference between revisions of "CSD"

From DISI
Jump to: navigation, search
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 07:34, 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