extracting time from DCDs

From: nordgren_at_sas.upenn.edu
Date: Thu Jan 13 2005 - 19:54:30 CST

Hi folks... it seems like this should be an easy question, but I haven't
been able to find an answer for it myself. What I want to do is extract
the value of the simulation time (or, just as good, the timestep number)
from particular frames in a DCD trajectory. I'm using VMD for my analysis,
but I haven't seen anything in the docs that refers to doing this.

Obviously, this information could be recontructed from a knowledge of
the NAMD timestep, firsttimestep, and DCDfreq parameters (which I do have),
but I'd much prefer a foolproof way of getting this info directly.

Is the timestep in fact part of the DCD data structure?

I'm probably just missing something simple... but can anyone point the way?


- Erik

C. Erik Nordgren, Ph.D.
Department of Chemistry
University of Pennsylvania

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