Write PDB

Description

Write the molecule structure as PDB formatted file.

Input Ports

molecule MolecularDataType Molecular data to be written.
step int Optional step number for animations.

Parameters

PDB file name file browser The file name to be written.
Animation support radio buttons Enable saving of an animation. Possible values are:
No animation
The molecule structure is saved in a single PDB file.
Multi PDB animation
Every step is saved in a single file separated by HEADER/END pairs.
MultiFile PDB animation
Every step is saved in a different file whose filename contains the step number.

Output Ports

None

PDB records written

ATOM
Atom coordinates definition. The tempFactor field contains the molecule charge values.
CRYST1
Unit cell and symmetry data.
ORIGX1, ORIGX2, ORIGX3
Needed, but not modified by Write PDB.
SCALE1, SCALE2, SCALE3
Conversion matrix from world coordinates to fractional crystallographic coordinates.
CONECT
Bonds and H-bonds.

See also