Re: [AMBER] .crd error

From: Gustaf Olsson <>
Date: Tue, 4 Feb 2020 14:35:45 +0000

Sorry, I did not consider it being a multi-frame trajectory of course…

Just read the last frame defining it in your input ([START] [STOP] [STEP]) and if you want ASCII, then define the filetype as David explained:

>> parm
>> trajin smp-198mdk0rig_vcon3.mdcrd [START] [STOP] [STEP]
>> trajout smp-198mdk0rig_vcon3.rst restart

That should take the last frame (if correctly defined) and turn the it into an old restart file. If you have not explicitly defined using old ASCII format in your simulations you could probably safely use “ncrestart” as filetype.

Sorry for any problems caused, must have been a lot of RST files created.

Best regards
// Gustaf

> On 4 Feb 2020, at 14:34, David A Case <> wrote:
> On Tue, Feb 04, 2020, MYRIAN TORRES RICO wrote:
>> parm
>> 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 - 07:00:02 PST
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