Run structure calculation programs

In Analysis structure calculations can at the moment be run only using ARIA through the CCPN Grid Service.

To set up for a structure calculation, launch the ARIA Setup popup by typing the following at the python prompt:

>>> top.activateAriaSetup()

The ARIA Setup popup is dedicated for setting up an ARIA job and is officially a part of the Extend-NMR project. From this Aria Setup, the Aria job will be run remotely on the CcpnGrid Service using data that we specify from the CCPN project. To create and to send an Aria job to the CCPN Grid service, do as follows:

• • Press the green [New Run] button to create an Aria job. This "Run" object links together all the data that goes into the same calculation.

  • Make sure that the {Input Data} and {Peak Lists} tabs are selected (they ought to be by default)

  • Choose peak list(s) from the pulldown menu at the bottom right and click [Add Peak List].

  • Go to the {Restraint Lists} tab and add restraint lists in a similar way: Select the list name from the pulldown menu and click [Add Restraint List].

  • Move on to the {Run Settings} tab, found at the top. It is here possible to modify some settings to control the ARIA run. E.g. for distance restraints, make sure in the lower table that the "Ambiguous protocol?" column is set to "Yes" for "Ambig" distance restraints and "No" for "Unambig" distance restraints.

  • Click the [Submit to CcpnGrid] button to send the job to the Ccpn Grid service.

Use the user identification ''test" and the password "test123" and click [Submit ARIA run] to proceed. Via a web browser go to the page http://webapps.ccpn.ac.uk/ccpngrid/status to see the results. If asked, log on with UID: ''test" password: "test123". Select your input job and click on the [Results] to look at the output data.