Re: [AMBER] Query about QM/MM calculation using Amber/Gaussian interface

From: David A Case <>
Date: Fri, 13 Jun 2014 15:08:35 -0400

On Fri, Jun 13, 2014, Kshatresh Dutta Dubey wrote:

> Therefore, I guess
> that even assigning min=1 keyword, Gaussian is not optimizing the system
> and only computing its energy (as single point calculations).

This is correct. However, during the course of a QM/MM minimization, Gaussian
will be called up to do this single-point calculation many times; (the output
files from such runs may over-write each other).


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Received on Fri Jun 13 2014 - 12:30:02 PDT
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