hi.
I am trying to define 2 different amino acid residue(or monomers) in nwchem using their cartesian coordinate obtained from crystal structure file(.pdb) as :
geometry units angstrom
#symmetry c1
N 2.739 24.753 58.631 #His N
H 2.603 25.170 59.371 #His H
C 2.965 23.359 58.764 #His CA
C 1.892 22.522 58.067 #His C
O 2.178 21.539 57.399 #His O
C 3.074 22.934 60.212 #His CB
C 4.384 23.352 60.901 #His CG
N 4.641 24.608 61.248 #His ND1
C 5.423 22.607 61.249 #His CD2
C 5.863 24.629 61.854 #His CE1
N 6.338 23.431 61.871 #His NE2
H 3.814 23.193 58.326 #His HA
H 2.328 23.310 60.705 #His HB2
H 2.989 21.969 60.262 #His HB3
H 4.129 25.286 61.115 #His HD1
H 5.515 21.694 61.097 #His HD2
H 6.286 25.383 62.197 #His HE1
O 2.533 26.305 61.093 #Asp OD1
C 2.375 27.069 62.059 #Asp CG
N 0.276 24.751 62.891 #Asp N
C 0.008 26.050 62.356 #Asp CA
C -0.203 26.009 60.830 #Asp C
O -0.082 24.982 60.186 #Asp O
C 1.059 27.102 62.775 #Asp CB
O 3.249 27.900 62.464 #Asp OD2
H 1.049 24.613 63.117 #Asp H
H -0.829 26.341 62.751 #Asp HA
H 0.671 27.982 62.652 #Asp HB2
H 1.229 26.997 63.724 #Asp HB3
end
Now from this two residues I'm trying to find the dft energy of the Hydrogen bond formed between [HisN HisH]---[Asp OD1 Asp CG].
How can I get the possible bsse corrected energy for this hydrogen bond with aug-cc-pvdz basis set and xc: M06-2x !?
Basically I was following http://nwchemgit.github.io/index.php/Top-level , HF-dimer calculation code. But getting a bit lost defining this one.
A little help would be very nice.
Thank you.
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