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

From: chemist zobia <zobia.chemist.yahoo.com>
Date: Thu, 17 Aug 2017 05:31:16 +0000 (UTC)

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 Wed Aug 16 2017 - 23:00:02 PDT
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