Re: [AMBER] how to implement GEN keyword in QM/MM with external program

From: Goetz, Andreas <>
Date: Fri, 18 Aug 2017 18:33:04 +0000

Dear Zobia,

Please make sure you are using the latest version of AmberTools. Specifying non-standard basis sets and ECPs is supported since AmberTools 16. Your template input file needs to contain a route section, a blank line, and then the basis set and ECP information. For instance, the test for a template input file in the test $AMBERHOME/test/qmmm_EXTERN/pure_QM_MD_GAUSSIAN/ contains

#P BLYP/STO-3G SCF=(Conver=8)

You can instead specify

#P BLYP/Gen SCF=(Conver=8)

H O 0

All the best,

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

> On Aug 17, 2017, at 12:31 AM, chemist zobia <> wrote:
> Hi,I am working on binuclear metalloprotein system. Iam doing QM/MM simulation using sander with external (Gaussian) method. Iapplied ECP basis set for metals and 6-31G** for non-metals with adding 'GEN' keyword.
> I do not know how to implement this with templatefile “gau_job.tpl”. Kindly guide me in this regard, since using the “GEN”keyword with basis set mentioned in the tpl file, I am getting the floating pointnumber as input.
> With Best Regards
> Zobia NazJr. Research Fellow (Theoretical and Computational Chemistry)HEJ Research Institute of Chemistry, International Center for Chemical and Biological Sciences (ICCBS)Karachi, Pakistan
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Received on Fri Aug 18 2017 - 12:00:03 PDT
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