On Wed, Jun 14, 2017, Abhilash J wrote:
>
> I used Quasi-harmonic approximation for entropy calculation and it did
> not give me any standard deviation (SD).
You can check convergence by carrying quasiharmonic calculations with various
selections of snapshots. Note that it is *very* difficult to converge
these values for most proteins:
%A H. Gohlke
%A D.A. Case
%T Converging Free Energy Estimates: MM-PB(GB)SA Studies on the
Protein-Protein Complex Ras-Raf
%J J. Comput. Chem.
%V 25
%P 238-250
%D 2004
This is quite an old paper...with modern computers one can sample much more
extensively. But it can give you some ideas of how to estimate the likely
statistical uncertainties in your quasiharmonic entropies.
....dac
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Received on Thu Jun 15 2017 - 08:30:03 PDT
