Marcin,
Professor Carlson's group at the University of Michigan develops
python-based analysis tools that I believe may be able to help with this
issue (specifically PyPAT for H-bonding). You can find her resources at
http://sitemaker.umich.edu/carlsonlab/resources.html . I hope this helps,
and thanks to Professor Carlson for making these tools publicly available.
There is also thorough documentation included with the download.
Good luck!
Jason
2009/11/4 Marcin Krol <mykrol.cyf-kr.edu.pl>
> Hello,
>
> A couple of weeks ago I asked whether ptraj can tell me the presence or
> absence of HB for each snapshot of a trajectory between a given pair of
> residues. Using hbond facility I can get occupancy and a graphical
> representation showing schematic of time-series, but what I really need is
> the HB information for each snapshot. I'm sure ptraj generates this info (to
> get the occupancy, etc), but I don't know how to get it. Please let me know
> i if I can get _per snaphot_ analysis of HBs in ptraj, it'll save me lots of
> work.
>
> Or maybe you can suggest another program to perform such analysis. Any help
> appreciated
>
> Thanks in advance
> best
> Marcin
>
> --
> Dr Marcin Krol
> Zaklad Bioinformatyki i Telemedycyny
> Collegium Medicum Uniwersytet Jagiellonski
> e-mail: mykrol.cyf-kr.edu.pl
>
>
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>
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed Nov 04 2009 - 12:00:03 PST
