[AMBER] large deviation on entropy value using ambertools1.5

From: manikanthan bhavaraju <mhb75.msstate.edu>
Date: Sat, 26 May 2012 10:20:08 -0500

Dear All,

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

 Below instruction was followed according to 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.  Does anyone knows how to
fix ambertools1.5?
Please let me know about it.


thanks,
mani

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Received on Sat May 26 2012 - 08:30:02 PDT
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