On Tue, Jun 28, 2016, bharat gupta wrote:
>
> I am trying to perform a QM/MM simulation of my protein-ligand complex, I
> took the last structure as reference complex after performing classical
> simulation for QM-MM simulation. The ligand is cellotriose.
>
> I am getting the scf convergence error:
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 -2.3391E+05 1.4515E+01 1.2564E+02 C 5807
>
>
> QMMM: WARNING!
> QMMM: Unable to achieve self consistency to the tolerances specified
>
> QMMM: WARNING!
> QMMM: Unable to achieve self consistency to the tolerances specified
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 50 -2.7688E+05 4.9455E+00 1.4093E+03 CD 7737
>
It appears that you got two convergence errors very early in the simulation,
and then none after that; so you are probably fine. I'd still suggest
that you re-run the minimization using ntpr=1, to get more detail about what
is going on. (However, I recognize that I recommend this strategy a lot,
and that very few people ever actually follow it...)
....dac
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Received on Tue Jun 28 2016 - 05:00:03 PDT
