Re: [AMBER] Regarding the backup of amber nc files

From: David A Case <>
Date: Mon, 3 Aug 2020 10:25:23 -0400

On Mon, Aug 03, 2020, Jenny 148 wrote:
>This is a very general query. I am beginner in AMBER but have done a few
>simulations of 500 ns range. The ouput trajectory files are almost 40-50gb.
>I wanted to know how do we backup these files if the free memory we have is
>limited. We need these files for future references. Could someone guide me
>about this?

Thanks to Bill for his very useful post about backing things up. But I wonder
if you are not saving your trajectory frames way too often. Are you sure you
need all that much information?

You could think about doing this:

cpptraj <prmtop-file>
trajin 10 last 10

Your file will only have every 10th frame, so should be 10 times
smaller. Of course, you will have lost a lot of information, but think about
whether it is info you really need. Depending on your needs (but you say you
are a beginner, so that may not be all that specializd), saving frames more
often than about 1 ns intervals may not be very helpful.

Clearly, you have to use your judgement here, and you may indeed need more
storage space.

...good luck...dac

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Received on Mon Aug 03 2020 - 07:30:04 PDT
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