[gmx-users] Patch for the Acetylated caps

[Mark Abraham]

Hi,

Residues for those are present in the type database in some force fields,
but there's no ability for GROMACS to build the atoms on for you.

Mark

On Sat, Jul 14, 2018, 00:22 Shreyas Kaptan <shreyaskaptan at gmail.com> wrote:

> Dear All,
>
> I am curious if there exists a patch for the acetylated termini (ACE/CT3)
> as provided by the charmm-gui for, gromacs.
>
> I would be grateful if someone has a systematic solution to adding these
> for pdb2gmx.
>
> Shreyas
>
> --
> Shreyas Sanjay Kaptan
> --
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