AMBER Archive (2009)

Subject: [AMBER] HBOND analysis

From: Marcin Krol (mykrol_at_cyf-kr.edu.pl)
Date: Tue Oct 20 2009 - 10:42:35 CDT

Hi,

I'm using hbond analysis in ptraj and get the statistics (lifetime, occupancy) and
a useful graphics showing the existance of the HB along the traj for
given donors and acceptors, but what
I ideally need is the info about the existance of HB for each snapshot
along the trajectory. I suppose ptraj calaculates it to get the
staistics and the graph...

I know I can use dist + angle commands, between each pair of
donor-acceptor, but hbond would be easier...

many thanks
Marcin

Dr Marcin Krol
Department of Bioinformatics
Collegium Medicum Jagiellonian University
e-mail: mykrol_at_cyf-kr.edu.pl
phone: +4812 4227764

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