AMBER Archive (2009)

Subject: Re: [AMBER] comparing coordinates from restart file and ptraj outputs

From: Sidney Elmer (paulymer_at_gmail.com)
Date: Tue Dec 15 2009 - 02:21:35 CST

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_at_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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