[gmx-users] Fwd:

[Alessandra Villa]

HI,
Are you using a third-party tools for MMPBSA analysis?
You could ask directly to the authors
Best regards
Alessandra


On Wed, Feb 5, 2020 at 7:19 AM saranya <saranyahoney17 at gmail.com> wrote:

> I have performed a simulation for a protein-metal cluster complex system
> for 500ns. While calculating MMPBSA analysis for the system, I had
> selected
> two ranges of Trajectory period (100-110 ns; 290-300 ns) based on RMSD
> profile of protein-metal cluster 500 ns simulation period and executed the
> commands for a single range of trajectory period. In the result of the
> binding energy of my system, values are void. Hence, I Kindly need your
> valuable suggestions in this regard. Herewith I have attached the obtained
> results of my system,
>
>
> #Complex Number:    1
> ===============
>    SUMMARY
> ===============
>
>
>  van der Waal energy      =       -1144.250   +/-   28.405 kJ/mol
>
>  Electrostattic energy    =           0.000   +/-    0.000 kJ/mol
>
>  Polar solvation energy   =             nan   +/-      nan kJ/mol
>
>  SASA energy              =         -25.841   +/-    1.107 kJ/mol
>
>  SAV energy               =           0.000   +/-    0.000 kJ/mol
>
>  WCA energy               =           0.000   +/-    0.000 kJ/mol
>
>  Binding energy           =             nan   +/-      nan kJ/mol
>
> ===============
>     END
> ===============
>
>
>
>
> *Saranya Vasudevan,*
>
> *Research Scholar,*
>
> *Molecular Quantum Mechanics Laboratory,*
>
> *Department of Physics,*
>
> *Bharathiar University,*
>
> *Coimbatore-46*
> --
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