Dear Experts,
I tried to calculate the entropy for 5 snapshorts of DNA duplex using NMODE (MMPBSA.py).
The result (file "FINAL_RESULTS_MMPBSA.dat") showed the total entropy (at 298.15 K) as following:
=> Complex: 517.90 +/- 1.94
=> Receptor: 276.08 +/- 0.79
=> Ligand: 275.99 +/- 0.53
=> delta S total: -34.18 +/- 18.89
However, when I analyzed the average values and there standard deviations of the files
"_MMPBSA_complex_nm.out" , "_MMPBSA_receptor_nm.out" and "_MMPBSA_ligand_nm.out", I got same average values but different S.D.;
=> Complex: 517.90 +/- 2.17
=> Receptor: 276.08 +/- 0.88
=> Ligand: 275.99 +/- 0.59
=> delta S total: -34.18 +/- 2.88
As you can see, the S.D. of delta S total is very different compared with that obtained from file "FINAL_RESULTS_MMPBSA.dat".
Please see attached files for *nm.out files.
Could anyone give me the comment please?
Regards,
Xioling
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Received on Sat May 12 2012 - 22:00:02 PDT
