AMBER Archive (2006)

Subject: Re: AMBER: trouble adding mdcrd files together

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 02 2006 - 18:30:20 CDT

On Fri, Jun 02, 2006, Adam Pelzer wrote:
>
> I have run into trouble using ptraj to add two mdcrd files together. My
> input file was simply this:
>
> trajin no_salt_prod.mdcrd
> trajin no_salt_prod2.mdcrd
> trajout no_salt_prod1500.mdcrd

Are these periodic or non-periodic trajectories? If they are non-periodic,
I think you must add the "nobox" keyword for trajout. It's worth a try
if you do have a non-periodic simulation.

Carlos Simmerling's suggestions were good ones. An additional idea is to
learn enough about the format of the trajectory files to edit it with a
text editor, and see what might be wrong.

...good luck...dac

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