Re: [AMBER] PDB CONECT issues with OpenBabel 3.0 and antechamber

From: Suruzhon M. <M.Suruzhon.soton.ac.uk>
Date: Fri, 11 Oct 2019 14:31:11 +0000

Many thanks for the replies, this sounds like a sensible workaround.

Kind regards,
Miroslav

´╗┐On 11/10/2019, 15:27, "David A Case" <david.case.rutgers.edu> wrote:

    On Thu, Oct 10, 2019, Miroslav Suruzhon wrote:
    
>It would be very helpful if antechamber could at
>least ignore CONECT records it cannot read because it doesn't seem to
>require them in the first place.
    
    I've created an issue in our database about this problem, but I'm not
    sure how soon things might get changed. It seems(?) that the workaround
    of just deleting CONECT records ought to help.
    
    You might also check with the OpenBabel folks to see about an option to
    not use duplicate CONECT records. Or, work on a script to delete them
    before sending files to antechamber.
    
    ...thanks...dac
    
    
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Received on Fri Oct 11 2019 - 08:00:02 PDT
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