AMBER Archive (2009)

Subject: Re: [AMBER] is rst file the last structure?

From: case (case_at_biomaps.rutgers.edu)
Date: Sun Nov 15 2009 - 08:33:16 CST

On Sat, Nov 14, 2009, Jason Swails wrote:

> Which will pull snapshots 1000 to 1000 by increments of 1 (or just snapshot
> 1000). One warning, though, is that I think mdcrd files and restart files
> are saved with different levels of precision in the x,y,z coordinates of
> each atom, so the files may appear to be different, but visualizing both
> should show you that they are essentially identical.

I'm coming in late here, but want to make a note. The last frame of a
trajectory for a given run does *not* correspond to the restart file created
from that same run. The coordinates in the restart file are actually one time
step ahead of the last printed energy and of the last trajectory snapshot that
is saved. So they should be slightly (not significantly) different.

....dac

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