Why not use a distance restraint on that atom pair? Using nmropt.
On Thu, Apr 4, 2024, 7:24 PM Debarati DasGupta via AMBER <amber.ambermd.org>
wrote:
> Hello everyone
>
> I am trying to find some documentation to help me set up a distance based
> restraint between an NH2 group in my receptor and a C=O group in my ligand.
>
> I basically wanted to keep the "potential Hbonding" interaction weakly
> restrained during 10-20ns of equilibration.
> Do you think if I used ntr=1 and restraintmask on the LIG alone I would be
> able to in a way achieve the same task? My receptor backbone is restrained
> during first 2 cycles of equilibration
>
>
> Thanks
> Debarati
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Received on Thu Apr 04 2024 - 17:00:02 PDT
