> I have deleated the addPdbResMap section of the leaprc.ff99 file. I think
> that would stop it from converting the final residues to terminal residues.
> I meant that my original pdb file had o3T atoms in the terminal residues. I
> have just tried changing these to O3* but that made no difference. The
> saveamberparm command won't work.
Best to
- make sure that your terminal residues are named as non-terminal in pdb
- delete any atoms that don't belong in them
- load pdb, let leap add any needed atoms
- add circle-closing bond
- saveamberparm
O3* is not an amber ff atom name. Changing atom name alone doesn't
fix the charge or atom type.
Bill
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Received on Wed Jul 19 2006 - 06:07:07 PDT
