I suggest contacting the authors directly, they may not read this list.
On Wed, Dec 4, 2024, 1:39 PM Marlon Flor via AMBER <amber.ambermd.org>
wrote:
>
> Hello,
>
> after trying to run the LiGaMD3 according to the tutorial
> (https://figshare.com/s/b4cfa9118a5b602faf19) I cannot manage yet to
> obtain the implied functionality of the specific ligand boost, instead I
> do not get any applied potential at all. I've attached the input
> configuration file for the equilibration and an abstract from the
> corresponding output.
>
> My protein goes from atom 1 to atom 2803 and the ligand has the resid
> 186 and the solvated system consists of 43029 atoms.
>
> If anybody has used the LiGaMD before and has a hint to get it running,
> I would appreciate it a lot!
>
> Thanks you in advance.
>
> Kind regards
>
> Marlon_______________________________________________
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Received on Thu Dec 05 2024 - 03:00:02 PST
