Given an ensemble of structures, compute an unregularized average structure and report per-atom RMSD.
Usage: aveStruct [options] <structure files to be averaged>
options are zero or more of:
-selection <selection> - specify atoms used in reported comparison
RMSD. If this is specified and
-fitSelection is not, the fit selection is
also set to this value.
Default: "not name H*"
-fitSelection <atom selection> - specify atoms used in the fit. Default:
"name C CA N O", but see above for the
-selection option.
-writeStructs - write out fit structures in .fit files.
-psf <psf file> - specify a PSF file. If not specified, PSF
information will be automatically
generated.
The average PDB record is written to stdout.
By default, the average is performed over coordinates in all MODEL records. An individual MODEL can be specified using the structure file argument, and this notation: file.pdb:MODEL, where MODEL is replaced by a model number.
Note that this script does not perform refinement, so that if the input structures have large differences, the average structure will have distorted bonds and angles.