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?
thanks!
- Erik
C. Erik Nordgren, Ph.D.
Department of Chemistry
University of Pennsylvania
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