[gmx-users] QM-MM (sai manohar)

[sai manohar]

Thank you for the guidance. I shall browse through for other alternatives.
:)

On Mon, May 28, 2018 at 6:14 PM, Groenhof, Gerrit <ggroenh at gwdg.de> wrote:

> Hi,
>
> Unfortunately,  for this to work
> you need to have both heme and protein in one topology.
>
> best,
>
> gerrit
>
> Tidings and a good day.
>
> Hi,
>
> I'm looking at a QM-MM/Gromacs optimization for a Heme-CYP system. How do I
> take it forward. I've found one strategy using a dummy atom in linker.
> However, there's a small issue in this route. How do we incorporate the
> dummy if the link we are pursuing is between the protein and the Heme that
> are processed into two separate .top files in the first gmx step of
> protein_proc.gro?
>
> Any guidance in this direction would be extremely helpful.
>
>
> Thank you.
>
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