Thanks a lot for your reply and help! I got it.
One more thing I don't understand. What does it mean of "series" command? If I add it, it seems need more memory. Thanks!
Thomas Cheatham <tec3.utah.edu> wrote:
> I use the Ptraj to do the Hbond analysis, when I run it, it says:
> HBOND output to file output_hbond1.dat,
> data will be sorted, intra-residue interactions will NOT be included,
> ...........
>
> I only calculate in the same residue (MIC), I don't know why it doesn't
> calcuate the Intra-residue interactions.
Add the "includeself" keyword
hbond series h1 out hbond.dat includeself
[INTRA-residue self interactions are omitted by default since these
clutter up the display and in many cases are not meaningful.]
--tom
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Esther B.
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Received on Sun Dec 03 2006 - 06:07:56 PST
