AMBER Archive (2009)

Subject: Re: [AMBER] Set start timestep for mdcrd traj output

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• In reply to: Carlos Simmerling: "Re: [AMBER] Set start timestep for mdcrd traj output"
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Sorry, I meant if there's a sander input switch similar to NTWX, that sets a start time step for sander to output coordinates into mdcrd?

 Dong Xu
UC, San Diego

________________________________
From: Carlos Simmerling <carlos.simmerling_at_gmail.com>
To: AMBER Mailing List <amber_at_ambermd.org>
Sent: Tuesday, April 21, 2009 4:26:02 PM
Subject: Re: [AMBER] Set start timestep for mdcrd traj output

trajectory frames don't have time step information.
ptraj can check the # of frames.

On Tue, Apr 21, 2009 at 12:38 PM, quantum_mania_at_yahoo.com
<quantum_mania_at_yahoo.com> wrote:
>
>
> Hi,
>
> Is it possible to set a start timestep (instead of at the very beginning of MD run) to output the coordinates in mdcrd file?
>
> Also, what's the best way to check the number of frames in a mdcrd traj?
>
> How to make sander to write binpos format traj file?
>
> Thanks!
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• Previous message: Tamara Rogers: "[AMBER] per atom energies in sander/pmemd"
• In reply to: Carlos Simmerling: "Re: [AMBER] Set start timestep for mdcrd traj output"
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