On Tue, Sep 21, 2010, Anthony Costa wrote:
>
> My PDB is about as simple as possible. It's just water.
>
> ATOM 1 OW SOL 1 75.670 75.870 35.030 1.00 0.00
> ATOM 2 HW1 SOL 1 75.750 75.690 36.010 1.00 0.00
> ATOM 3 HW2 SOL 1 74.720 75.780 34.750 1.00 0.00
> ATOM 4 OW SOL 2 79.110 75.960 33.670 1.00 0.00
> ATOM 5 HW1 SOL 2 78.690 76.830 33.930 1.00 0.00
> ATOM 6 HW2 SOL 2 78.430 75.390 33.210 1.00 0.00
> [...]
>
> Leap loads the PDB just fine, but it doesn't know the residue SOL, so
> I need to set that ahead of time somehow I guess ahead of time?
The best thing is to edit the pdb file, and change the atom and residue names
to match those in the Amber library.
....dac
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Received on Tue Sep 21 2010 - 13:00:05 PDT
