Basic structure calculation starting from given restraints
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This calculation shows how to calculate a structure from previously assigned upper limits. The input data are in the subdirectory ‘basic’ of the demo data zip archive:
- demo.seq amino acid sequence
- demo.upl upper distance limit restraints
- demo.aco dihedral angle restraints
- init.cya initialization macro
- CALC.cya macro for the structure calculation
When CYANA is started, it automatically looks for the file init.cya, which usually holds basic setup for the calculations, e.g., reading the amino acid library and the amino acid sequence of the protein, and specifying general parameters such as the residue range for RMSD calculations. These commands could be put into CALC.cya (or even given on the command line), but as they are rarely changed for a given project, it is convenient have them in the init.cya file.
read upl demo.upl # read upper distance bounds read aco demo.aco # read dihedral angle restraints calc_all 50 steps=4000 # calculate conformers overview demo.ovw structures=10 pdb # analyze and write best conformers