Re: [AMBER] QM/MM MD: Error reading box

From: David A Case <>
Date: Thu, 21 May 2020 14:05:06 -0400

On Thu, May 21, 2020, emanuele falbo wrote:

>*Note that if I use the file.rst7 from the minimization, which would
>correspond to the last frame, the MD goes like a charm. This makes me
>thing that the box is present,*

You can just look at the bottom of the restart file to see if the box
info is on the last line. Also, do other comparisons between the two
rst7 file: are they the same size, number of lines, etc?

>*but there is something wrong when extracting the frame in cpptraj. In
>cpptraj the way I do is:*
>parm topology.prmtop
>trajin 200 200 1
>trajout restart_200th.rst7 restart


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Received on Thu May 21 2020 - 11:30:03 PDT
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