Re: [AMBER] Question about usage of external QM in QM/MM

From: David A Case <>
Date: Thu, 4 Aug 2016 17:38:07 -0400

On Thu, Aug 04, 2016, Fabrício Bracht wrote:
> Sorry for not waiting a response, but I have tested with a minimization and
> got the following problem:

> cut=9999.0,

You could do this in a non-periodic system, but not in a periodic one.
The cutoff needs to be less than half the smallest box dimension.

> qmcut=9999.0

Similar restrictions on qmcut, I think.

> |Largest sphere to fit in unit cell has radius = 33.962

Cutoffs must be less than this radius (minus some correction for the "skin",
usually 2 Ang.)


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Received on Thu Aug 04 2016 - 15:00:02 PDT
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