AMBER Archive (2009)

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

From: case (case_at_biomaps.rutgers.edu)
Date: Mon Dec 14 2009 - 21:28:32 CST

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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