Changes between Initial Version and Version 1 of Ticket #8019, comment 2


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Timestamp:
Nov 16, 2022, 3:13:42 PM (3 years ago)
Author:
pett

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  • Ticket #8019, comment 2

    initial v1  
    1 There are multiple residues (e.g.  LYS 109, LEU 119) where atoms are missing the proper alternate location indicators, resulting in twice as many atoms (and bonds) as there should be in those residues.  Really a problem with the input.  I can add code to the pipeline script to skip the coulombic output for this kind of error, but it doesn't look like Michal has incorporated by previous pull request yet, so I need to wait on that.
     1There are multiple residues (e.g.  LYS 109, LEU 119) where atoms are missing the proper alternate location indicators, resulting in twice as many atoms (and bonds) as there should be in those residues.  Really a problem with the input.  I can add code to the pipeline script to skip the coulombic output for this kind of error, but it doesn't look like Michal has incorporated my previous pull request yet, so I need to wait on that.