[gmx-users] doubled atoms

[Alex]

Hi Marta,

Can you try to delete it and run editconf without any options (aside from
-f and -o keys) on it? If you're getting your topology from pdb2gmx, it
should be fine afterwards.

Alex

On Mon, Jan 11, 2016 at 10:44 AM, Marta Wisniewska <
marta.d.wisniewska at gmail.com> wrote:

> Hello,
>
> In my file, I found artifact. One side-chain of amino-acid has got a
> doubled the last one atom. I got two O2 atoms instead  one O (from
> carboxylic moiety). What should I do? If I will delete it, I'll get the
> incorrect numbering.
>
> Thank you in advance.
>
> Bests,
> Marta
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