[AMBER] Using cpptraj to generate rst7 files from trajectory

From: Liao <liaojunzhuo.aliyun.com>
Date: Tue, 11 Aug 2020 16:47:47 -0500

Hi Amber users,

Just discovered that cpptraj can write out Amber restart files (.rst7), something extremely useful.

So I try to do it, trajin 16 frames from a trajectory, and use “trajout output.rst7 nobox” as the final command to get my rst7 files, it successfully generates 16 files.

But when I use VMD to try to open each rst7 and view them, nothing loads. VMD doesn’t give an error message either.

I also realize that the rst7 file (1.2MB) size is different from the one generated by tleap (1.5MB).

Am I doing something wrong, is cpptraj capable of generating rst7 files from an Amber trajectory?

Please help,
Thanks very much.

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Received on Tue Aug 11 2020 - 15:00:02 PDT
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