Jason,
I am presently calculating entropy using MMPBSA of ambertools1.5.
The standard deviation of the entropy in the final.dat was very high
Complex:
Entropy Term Average Std. Dev.
-----------------------------------------------------------
Translational: 17.5071 0.0000
Rotational: 18.4088 0.0067
Vibrational: 5787.4771 6.4270
Total: 5823.3931 6.4273
Receptor:
Entropy Term Average Std. Dev.
-----------------------------------------------------------
Translational: 17.5029 0.0000
Rotational: 18.4087 0.0070
Vibrational: 5761.3141 8.3323
Total: 5797.2257 8.3370
Ligand:
Entropy Term Average Std. Dev.
-----------------------------------------------------------
Translational: 12.7742 0.0000
Rotational: 10.4609 0.0062
Vibrational: 22.5967 0.0242
Total: 45.8319 0.0181
DELTA S total= -19.6645 +/- 36.9160
I have followed your instruction from one of the previous posting
(You should be able to patch AmberTools 1.5 with bugfix.27 (I
suggest applying all bugfixes), rebuild MMPBSA.py (cd
$AMBERHOME/AmberTools/src/mmpbsa_py && make) and then just run the command
MMPBSA [original command-line arguments] -rewrite-output )
Still I am getting the same output. Presently I am testing
ambertools12 and waiting for the results. How to fix ambertools1.5?
Please let me know about it.
thanks,
mani
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Received on Thu May 24 2012 - 22:00:03 PDT
