I realized that the problem was with the precision of the mdcrd coordinates,
which is 2 decimal places. Is there any way to increase the precision of
formatted trajectory files? Two decimal places is too low resolution.
Thanks.
Sid
On Mon, Dec 14, 2009 at 7:28 PM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Dec 14, 2009, Sidney Elmer wrote:
> >
> > 3. thus, after execution finishes, the coordinates in "restrt" file
> should
> > match coordinates from frame 500, correct?
>
> No. The coordinates stored in the restart file are one time step ahead
> of the last snapshot in the trajectory file. Restart files should be used
> for exactly that: restarting an existing trajectory. Trajectory files
> should
> be used for sampling the coordinates traversed by the simulation.
>
> ...dac
>
>
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Received on Tue Dec 15 2009 - 00:30:02 PST
