> I am trying to calculate the hbond using ptraj
...
> hbond includeself distance 3.6 angle 120 out intra_Hbond.out
add in "series h1"
Also, you may try a larger cutoff than 3A (as per the output below). vdw
radii for N+O ~= 1.66 + 1.908 or ~3.6.
> 1> HBOND
> data will be sorted, intra-residue interactions will be included,
> Distance cutoff is 3.00 angstroms, angle cutoff is 120.00 degrees
^^^^
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Received on Thu May 28 2009 - 01:14:06 PDT
