Bsoft program

bsf

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.

Selections:

-select CA	Atom selection (default all).
-chains B,G,O,Z	Select chains or molecules by ID (default all).

Actions:

-center	Center coordinates before calculations.
-realspace	Transform the output back to real space.
-scatter 300	Correct scattering intensities for the given acceleration voltage.

Parameters:

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

Input:

-coordinates file.pdb	Input coordinate file.
-hkl file.hkl	Input structure factor file.
-parameters scat.star	Scattering factor parameter file.

Output:

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

Bsoft version 2.0.7-20200917 (64 bit)

Generated by bdoc.pl on Mon Oct 26 08:20:11 2020

Back to the Bsoft home