Dear gmx-usr
I would like to make *.top with the myoglobin pdb file which contain CO ligand like this form.
HETATM 1268 C CMO 155 35.753 5.930 11.242 0.77 12.30 1MLF1367
HETATM 1269 O CMO 155 35.946 6.791 11.935 0.77 12.70 1MLF1368
HETATM 1269 O CMO 155 35.946 6.791 11.935 0.77 12.70 1MLF1368
However, this pdb file regards CO ligand as CMO residue, so I added the information
for CMO residue to ffG43a1.rtp (I used 0 forcefield.) like this.
[CMO]
[atoms]
C C 0.383 0
O O -0.383 0
[bonds]
C O
And, I also added CMO residue to aminoacids.dat.
But, the result of pdb2gmx said "Atom CA cannot found in residue CMO156 while adding hydrogen.
What's the problem?
Is it right to use rtp file, if not, should I make *.itp file regarding CO ligand as a molecule?
Please tell me the answer. Thank you.
Bye,
Sena
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