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

From: David A Case <>
Date: Fri, 5 Aug 2016 09:50:55 -0400

On Thu, Aug 04, 2016, Fabrício Bracht wrote:

> Thank you David. But, for the qm/mm md simulation, by specifying ntb=0
> would mean I would not be using periodic conditions, right?

Correct: but in your example input, you did not specify ntb=0, and you clearly
had a periodic simulation. (Defualt is ntb=1).


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Received on Fri Aug 05 2016 - 07:00:03 PDT
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