On Tue, Apr 29, 2014, James Starlight wrote:
>
> E.g using below script I've loaded my complex.pdb
>
> source leaprc.ff99SB
> source leaprc.gaff
> complex = complex.pdb
> check complex
> resulted in the 34 errors (corresponded to the ligand atoms) indicating
> that ligand parameters have not been loaded.
Indeed. You need to load the ligand .off or .mol2 file (that defines its
topology), plus and frcmod files you need for the ligand. This has nothing
to do with whether you solvate things or not.
Maybe I am not understanding your question, however. Don't be afraid to
experiment!
...dac
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Received on Tue Apr 29 2014 - 10:30:02 PDT
