Re: [AMBER] Deleting Box info from trajectory

From: David A Case <>
Date: Sat, 14 Jun 2014 21:32:31 -0600

On Sun, Jun 15, 2014, Kshatresh Dutta Dubey wrote:

> In addition, use of Gaussian interface for QM/MM is not optimizing the
> QM part,

As described in earlier posts, this is by design. If you are new to this
mode of operation, I'd suggest trying it. Start with a "cheap" QM (like
DFTB) just to see how the program works and how optimization takes place.
You can then go to a more expensive option using Gaussian.


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Received on Sat Jun 14 2014 - 21:00:02 PDT
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