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

From: David A Case <>
Date: Fri, 22 May 2020 08:32:37 -0400

On Fri, May 22, 2020, Dan Roe wrote:
>Is trajectory.mdcrd the trajectory file from the QM/MM simulation? Double
>check that box info is there with ‘ncdump -h’ and look for the variable
>cell_lengths. If it isn’t there then for some reason box info wasn’t
>written to the trajectory file. If it is there, cpptraj is missing the info

Just a note: this is a "trajectory" file from a minimization run, not
from MD. It could be that there is something odd about that code path,
which is rarely used, and probably not tested.


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Received on Fri May 22 2020 - 06:00:03 PDT
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