[gmx-users] Adding hydrogen atom to specific Glu/Asp carboxyl oxygen atom

[Dd H]

Exchange their atom names？

Dading Huang

On Wed, Nov 9, 2016 at 7:23 PM, Dawid das <addiw7 at googlemail.com> wrote:

> Dear Gromacs Experts,
>
> I know how to specify which Glu/Asp residues are to be
> protonated/deprotonated with
> pdb2gmx tool. However, I do not like that the hydrogen is added to one of
> the oxygen atoms
> of carboxyl moiety. I would like it to be found on the other oxygen. Is
> there any other way
> except modifying the *top file by hand?
>
> Best regards,
> Dawid
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