Article ID: 1598 - Last Modified: December 17, 2012
Is it possible to obtain multiple output structures from a Prime side-chain prediction job?
Yes, it is possible to do this by modifying the input file. Due to the combinatorial search done in this case, it is not recommended to run such a job on more than about 8 residues. The procedure to set up the job and run it is:
- Set up the job from the GUI, then click Write to write out the job files.
- Edit the jobname
.inpfile to set the Prime job type and specify the number of structures:
where n is the desired number of output structures.
- Start the job from the command line:
Below is an example input file, asking for 4 output structures:
STRUCT_FILE multout_sc-pred.mae JOB_TYPE REFINE PRIME_TYPE SIDE_COMBI SELECT pick RESIDUE_0 A:346 RESIDUE_1 A:349 RESIDUE_2 A:350 RESIDUE_3 A:353 RESIDUE_4 A:383 RESIDUE_5 A:394 RESIDUE_6 A:404 NUM_OUTPUT_STRUCT 4 USE_CRYSTAL_SYMMETRY no USE_RANDOM_SEED no SEED 0 EXT_DIEL 80.00 USE_MEMBRANE no HOST hostname
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