On Tue, Mar 02, 2004 at 02:06:19PM +0000, wrote:
> I need some help to insert some Cl atom and attach to my atom file. The atoms
> are:
> HET CL A1174 1
> HET CL A1175 1
> HETNAM CL CHLORIDE ION
> FORMUL 2 CL 2(CL1 1-)
> FORMUL 3 HOH *119(H2 O1)
>
> HETATM 887 CL CL A1174 -48.597 14.617 -86.523 1.00 42.42
> CL
> HETATM 888 CL CL A1175 -43.313 22.617 -80.666 1.00 46.05
> CL
> HETATM 889 O HOH Z 1 -22.832 8.494 -87.572 1.00 41.36
> O
> HETATM 890 O HOH Z 2 -24.042 4.420 -89.079 1.00 58.80
> O
> HETATM 891 O HOH Z 3 -24.444 9.116 -90.286 1.00 32.67
> O
> HETATM 892 O HOH Z 4 -23.398 7.438 -99.414 1.00 45.67
> O
> HETATM 893 O HOH Z 5 -25.681 7.217 -92.041 1.00 44.81
> O
> HETATM 894 O HOH Z 6 -21.582 10.893 -97.569 1.00 30.12
> O
Looks like a simple case of cut-and-pasting the atom information into
one of your template PDB files. What problem are you having?
See also http://salilab.org/archives/modeller_usage/2004/msg00094.html
> Another qestion, I can I use the optimize command?
There is documentation and an example at
http://salilab.org/modeller/manual/node115.html
Ben Webb, Modeller Caretaker
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