Hi amber,
My system is CYP protein containing heme. And the pdb file is downloaded from PDB database. However the protein is not integral and since heme covalent binds to cys residue, I don't know how to homolgy model and add the first 28 missing residues. In this way, I directly used the pdb file and docked my ligand to the protein as initial structure. The charge is 4.509 which empedes me to go ahead. Wish to hear from your suggestions. Thank you!
best regards
tianchuan
tianchuan881
发件人： tianchuan881
发送时间： 2013-03-12 21:50
收件人： amber
主题： frcmod problem
Dear amber,
My frcmod file is problematic when I load it in tleap. The errors are as follows:
Checking 'S'....
Checking parameters for unit 'S'.
Checking for bond parameters.
Could not find bond parameter for: sx - cd
Checking for angle parameters.
Could not find angle parameter: sx - cd - na
Could not find angle parameter: sx - cd - nc
Could not find angle parameter: o - sx - cd
Could not find angle parameter: c3 - sx - cd
There are missing parameters.
Unit is OK.
I wonder why and could you give me some hints to modify the frcmod file?
best regards,
tianchuan
tianchuan881
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Received on Thu Mar 14 2013 - 00:30:07 PDT
