On Mon, Mar 28, 2011, Jason Swails wrote:
> > mmpbsa_py/06_NAB_Nmode/FINAL_RESULTS_MMPBSA.dat
> This one is fine. I'm actually changing the dacdif call to be less
> stringent when it compares the files, so it'll pass next time around.
Here are the diffs:
9c9
< Vibrational: 58.9 6.1
> Vibrational: 42.2 2.0
10c10
< Total: 84.4 6.1
> Total: 67.6 2.2
16c16
< Vibrational: 20.2 0.6
> Vibrational: 14.3 0.5
17c17
< Total: 42.7 0.6
> Total: 36.7 0.5
23c23
< Vibrational: 9.0 0.9
> Vibrational: 6.4 0.4
24c24
< Total: 29.9 0.9
> Total: 27.2 0.4
25c25
< DELTA S total= 11.7 +/- 6.3
> DELTA S total= 3.5 +/- 2.8
This have always seems big to me...can you explain what is going on? (That
is, why is 16 kcal/mol(?) not a diff that suggests something is wrong?
...thx...dac
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Received on Mon Mar 28 2011 - 13:00:02 PDT
