On 27 Apr 2011, at 15:02, Edward A. Berry wrote: > No, that would be the TABFUN step. You are running SORTFUN which takes your > experimental data and puts in the the .tab format required by the subsequent > routines. And with the HKLIN command line variable you are telling it to > get data from AmoreModel_MR_trial.mtz . Does that file exist, is it > readable, and path name correct?
The file doesn't exist, it's a figment of the GUI's imagination. After some poking around, I've now got it to work properly. The problem seems to be that the GUI is very sensitive to the order in which you enter data. When you choose to run AMoRe, it pops up an AMoRe window and a Model Database window. If you enter data into these in the order specified in the tutorial, it will run the scripts for a model in the form of SFs from an MTZ, even though the Model Database window claims to be using a model in the form of coordinates. The trick to getting it to work seems to be: 1) Open the Model Database window. Enter your pdb filename. Don't even think about clicking "Close", despite what the tutorial says. Click "Save&Exit", and never open the window again. If you do have to open it again, "Restore Default Parameters" and start from scratch. 2) Open the AMoRe window, set up the job parameters and run the job. Doing this will get it to run TABFUN on your pdb file rather than SORTFUN on a non-existent mtz file. Most of the time. Thanks to Stefano Trapani and Jorge Navaza for pointing us in the direction of the standalone AMoRe. Chris -- Dr Chris Richardson :: Sysadmin, structural biology, icr.ac.uk The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.
