Actually, it would be useful if someone could explain a bit the
Decomposition output. What kind of info you get by knowing the energy
values for each residue, especially for those in the active site?
Thank you,
Sofia V.
> Dear all,
>
> I have a simple question about the output of binding free energy
> decomposition. I calculated Per-residue energy decomposition for
> specific residues with mmpbsa.py and I got the FINAL_DECOMP_MMPBSA.dat
> file.
>
> DELTAS:
> Total Energy Decomposition:
> Residue | Location | Internal | van der Waals |
> Electrostatic | Polar Solvation | Non-Polar Solv. |
> TOTAL
> -------------------------------------------------------------------------------------------------------------------------------------------------------
> LEU 18 | R LEU 18 | 0.000 +/- 0.000 | -2.968 +/- 0.505 |
> -0.436 +/- 0.232 | 3.215 +/- 0.453 | 0.000 +/- 0.000 | -0.189
> +/- 0.583
> GLU 20 | R GLU 20 | 0.000 +/- 0.000 | -1.521 +/- 0.431 |
> -0.527 +/- 1.684 | 0.859 +/- 1.585 | 0.000 +/- 0.000 | -1.189
> +/- 0.539
>
> Then here is my question, Does the value after +/- sign stand for
> standard deviation of the calculated energy, or standard error instead?
>
> Thanks & regards
> Wei Liu
>
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Received on Tue Sep 15 2015 - 01:30:03 PDT
