On Wed, Jul 21, 2010, kamlesh sahu wrote:
>
> I am using amber 10 to simulate small molecules (modified a little as
> compared to original pdb structure). First I used antechamber to fit ligand
> parameters and then I used tleap to generate library in this way -
> ~/src/Xtruct/trunk/amber_10_install/bin/antechamber -i DXQ-11_h.pdb -fi pdb
> -o DXQ-11.mol2 -fo mol2 -c bcc -s 2 -j 5 -nc +2
>
>
> It gives error messages -
>
> FATAL: Atom .R<LIG 1184>.A<CAA 1> does not have a type.
This generally means that atom or residue names in the pdb file don't match
those in the DXQ-11.mol2 file you created above. You have to make them
exactly match, and the names are case-sensitive.
Also, study the leap.log file carefully: there should be other messages
pointing out the problem, especially if my diagnosis is correct.
....dac
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Received on Wed Jul 21 2010 - 06:30:03 PDT
