Re: [AMBER] .crd error

From: David A Case <>
Date: Tue, 4 Feb 2020 08:34:13 -0500

On Tue, Feb 04, 2020, MYRIAN TORRES RICO wrote:
>trajin smp-198mdk0rig_vcon3.mdcrd
>trajout smp-198mdk0rig_vcon3.rst

Just to build on what Gustaf has said: it's safest not to rely on file
extensions: tell cpptraj explicitly what format you want:

    trajout filename format

See the table on p. 650 for options for the format. If you want an
ASCII restart format, use "restart"; if you want a NetCDF restart, use
"ncrestart". If you are unsure, use "restart": then you can just look
at the file with text editor to see what is in it.

Remember that a restart file on has one set of coordinates, whereas a
trajectory file typically has many sets of coordinates. So, if you want
a restart output, your trajin command would generally have to specify
which single frame in the trajectory you want to use.

...hope this helps....dac

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Received on Tue Feb 04 2020 - 06:00:02 PST
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