Re: [AMBER] ptraj Hbond analysis

From: Thomas Cheatham <tec3.utah.edu>
Date: Mon, 4 Jun 2012 13:01:35 -0600 (Mountain Daylight Time)

> i did the hb analysis ptraj,there's an output file which shows the
> occupance and lifetime. i attached the file of name hbond.ptraj input file
> and output, anal_hbond.out.

The AMBER reflector archive has some posts discussing this...

> i dont know how could get understood result? what is exactly
> does lifetiime mean? the average time of a hb between
> frames?the frame here means the frame we used for the ptraj
> analysis? another question i dont get is the time interval we
> set . the hb command line ,what does this time interval mean?

time is the interval between frames loaded up by ptraj, defaults to 1 ps.

lifetime is the average time the hbond is active. Note that this will
depend on the choice of hbond distance (i.e. hbond cutoff).

--tec3

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Received on Mon Jun 04 2012 - 12:30:02 PDT
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