Dear Amber developers,
I wanted to performed a MD simulation by QM/MM method. As the binding site of my protein has a metal ion Fe2+, I decided to use external program gaussian 09 to treat my QM region (ligand and metal ion) by b3lyp and user-specified basis set (In gau input text, we use “genecp” as a keyword). Element C, H, O and N will use 6-31g(d,p) and Fe2+ will use lanl2dz. I know I can use gau_job.tpl by setting “use_template = 1”, but I don’t know how I can designate the elments as the corresponding basis set in that tpl file.
#P B3LYP/genecp* SCF=(Conver=8) ?
In gaussian input file, we use the fomat as following:
………………………………………………………………………………………………
opt b3lyp/genecp nosymm
Cartesian coordinates
C H O N 0
6-31g(d,p)
****
Fe 0
lanl2dz
****
Fe 0
lanl2dz
………………………………………………………………………………………………
So, how can I deal with this problem?
Thank you!
Your sincerely,
Allen
2016/9/2
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Received on Thu Sep 01 2016 - 21:00:03 PDT
