Dear Sir/Madam,
I am trying to do an MD calculation for Pt containing inorganic complex. I
tried to edit the pdb file as nuc.pdb in tutorial one. but when I tried to
open the file with xleap, the following message occur
"Unknown residue: MOL number: 0 type: terminal/last .. relaxing and
constraints to try for a dbase match no luck
Creating a new UNIT for residue: MOL sequence: 1
Created a new atom named: PT1 within residue: R < MOl 1>
Created a new atom named: N1 within residue: R< Mol1>
........
total atoms in file: 39
The file contained 39 atoms not in residue templates"
When I type edit filename, I see all the atoms in the right positions but no
connections between them in the picture. I think it is a wrong way of doing
this calculations for Pt containing complexes.
Could you please kindly give me a hand to teach me how to do it correctly?
Best regards,
aa
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Received on Wed May 31 2006 - 00:11:55 PDT
