Re: [AMBER] QM/MM issue

From: Dr. Andreas W. Goetz <>
Date: Fri, 8 Jul 2016 12:41:22 +0800

Dear Morteza,

If you have a look at the Gaussian output file for the current step (gau_job.log), you will see that Gaussian did not finish its calculation, while it did in the previous MD step (old.gau_job.log). It is thus a problem with Gaussian and not Amber.

All the best,

Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771

> On Jul 8, 2016, at 5:13 AM, Morteza Chehel Amirani <> wrote:
> Hello everyone
> It seems there is a problem in my QM/MM simulation. While it was shown that
> it is running, the following error is found in the output file:
> SANDER BOMB in subroutine get_gau_forces (qm2_extern_gau_module)
> Error with system call (executing Gaussian)
> Will quit now.
> When I run the QM region separately, it finished successfully, but it seems
> there is an issue in Amber/Gaussian interface. The corresponding files can
> be found in the following link (*
> <>)*
> Sincerely,
> Morteza
> _______________________________________________
> AMBER mailing list

AMBER mailing list
Received on Thu Jul 07 2016 - 22:00:02 PDT
Custom Search