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  • #21149
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Created Dec 24, 2021 by Sam Broderick@waveman_68

PDB Import issues

Dear ParaView Team

A double-stranded DNA base pair is mangled when imported as a pdb.

As of 5.9.1 (5.8 did not manage calculating bonds), I can import an .xyz and calculate the bonds more or less correctly (double bonds still missing).

The .xyz looks like this after the filter ComputeMoleculeBonds:

xyz-import-compute-bonds

A .pdb import (with the correct format and bond assignment) looks like this (native import):

pdb-import

The hydrogen atoms are ignored, the bonds are wrong, and the atoms do not have the proper location. Using the VisIt import returns a mesh. The VisIt Silo import caused a crash.

Avogadro shows the molecule properly.

Many thanks Sam

Edited Dec 27, 2021 by Mathieu Westphal
To upload designs, you'll need to enable LFS and have an admin enable hashed storage. More information
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