Re: [AMBER] Deleting Box info from trajectory

From: Kshatresh Dutta Dubey <>
Date: Sun, 15 Jun 2014 06:53:05 +0300

Okay Sir, I will do it, but following Gaussian output may, perhaps, make
clear what I want to say, this is output of Gaussian for normal termination
of every sander minimization step:
 *Maximum Force 0.129720 0.000450 NO*
* RMS Force 0.019740 0.000300 NO*
* Maximum Displacement 0.095943 0.001800 NO*
* RMS Displacement 0.021493 0.001200 NO*
* Predicted change in Energy=-5.123724D-02*

and Gaussian adds this energy to sander output. So how one can believe
that it is optimizing the system when proper convergence is not achieved.

Is it Ok, and can I trust that Gaussian is doing well here?

On Sun, Jun 15, 2014 at 6:32 AM, David A Case <>

> 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.
> ....dac
> _______________________________________________
> AMBER mailing list

With best regards
Dr. Kshatresh Dutta Dubey
Post Doctoral Researcher,
c/o Prof Sason Shaik,
Hebrew University of Jerusalem, Israel
Jerusalem, Israel
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Received on Sat Jun 14 2014 - 21:00:03 PDT
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