Bsoft program


Usage: bsf [options] out.pdb out.hkl

Calculates structure factors from atomic models.
A coordinate file is required. If a structure factor file is given, it is compared to the calculated structure factors.


-select CAAtom selection (default all).
-chains B,G,O,ZSelect chains or molecules by ID (default all).


-centerCenter coordinates before calculations.
-realspaceTransform the output back to real space.
-scatter 300Correct scattering intensities for the given acceleration voltage.


-verbose 7Verbosity of output.
-size 100,80,70Size (default automatic voxels).
-origin 0,0,0Origin placement within image (default 0,0,0).
-sampling 2.5,2.5,2.5Sampling (default 1 angstrom/voxel).
-resolution 3Resolution (default 0.1 angstrom).
-wrapWrap around periodic boundaries (default off).
-Bfactor 30Global B-factor (default 0 angstrom squared).
-symmetry 1Space group (default 1).
-unitcell50,50,50,90,90,90 Unit cell parameters (angstrom & degrees).
-curves C,Au,Mn,HSelection of elements for scattering curve output.


-coordinates file.pdbInput coordinate file.
-hkl file.hklInput structure factor file.
-parameters scat.starScattering factor parameter file.


-output outfile.txtFile for scattering curve output (use with -curves option).

Bsoft version 2.0.7-20200917 (64 bit)

Generated by on Mon Oct 26 08:20:11 2020

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