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

From: David A Case <>
Date: Sun, 24 May 2020 09:26:43 -0400

On Sun, May 24, 2020, emanuele falbo wrote:
>Thanks for the heads-up. One more question. So, I looked up the box info
>into the topology.prmtop:
> 9.00000000E+01 6.11010000E+01 5.99640000E+01 6.29031000E+01

It is safest to use the box information that is in the restart file:
that is what the program actually uses (it ignores what is in the prmtop
file), and might be different from the prmtop values, if any NPT
simulations have been performed.

In your case, it sounds like what you did should be fine, but it's worth
double checking.


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Received on Sun May 24 2020 - 06:30:04 PDT
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