Hi,
On Thu, Aug 23, 2018 at 1:30 AM Bharat Manna <bharatmanna.gmail.com> wrote:
> 1) However, I still can't understand how the lifetime curve obtained in the
> tutorial is in fraction and decaying from 1 to 0. Based on that, what is
> the basic calculation to generate the lifetime curve form hydrogen bonding
> time-series data?
There is a decent explanation of what 'lifetime' is doing in the
manual. Essentially you're asking "when this hydrogen bond forms at
any time, how long before it is gone" - you're essentially taking
every "block" of time that a hydrogen bond formed and summing it up.
> 2) In my analysis, am getting the HB time-series data for 193 bonds. But,
> by using the 'lifetime' attribute in cpptraj I get only 'curve0' with all
> values 1 for all 1000 frames. I have reduced the cutoff to min 0.1. Even
> then I am getting only the Curve0. Any suggestion to troubleshot the issue?
It would help if you could post your entire cpptraj input and output,
as well as specify what version of cpptraj you are using.
-Dan
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Received on Thu Aug 30 2018 - 06:30:02 PDT
