Dear all,
I am surprised by different results obtained with hbond command in ptraj
and cpptraj. For the same dataset both programs calculated different
parameters of hydrogen bonds, for example:
in ptraj:
| 3265 :205.OD1 | 9201 :579.H3 9183 :579.N3 | 85.41 2.973 ( 0.12)
19.14 ( 9.59) 7.6 ( 11.3) 123
in cpptraj:
ASN_205.OD1 UMP_579.H3 UMP_579.N3 3935 0.4919
2.8892 161.4452
So besides small differences in the average distance and angle (I know
that in ptraj 19.14 degrees means 180-19.14=160.86) of the bond, there are
big differences in the fraction of frames the bond is present (in the
example 85.41% vs 49.19%). It's similar for all other bonds.
What might be causing such differences and which results can be considered
"correct"?
Regards,
Piotr Maj
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Received on Fri May 31 2013 - 06:30:03 PDT
