Hello,
What does your .lib file look like?
Does it say "MOL" in there?
All the best,
Jason
On Tue, Mar 30, 2010 at 1:43 PM, imtiaz shafiq <imtiazshafiq.gmail.com> wrote:
> Dear All,
>
> I have a protein with an organic ligand. I have the force field
> parameters (.frcmod) and .lib files for the ligand. I can easily creat
> the prmtop and inpcrd files for this complex. Now my question is when
> I use savepdb command in tleap to save this complex I have noticed
> that the residue name for ligand change to MOL. I have tried with an
> other ligand and found a similar thing that the ligand name change to
> MOL.
>
> Further analysis of prmtop file also indicated that it also have a MOL
> entry. Please help me how I can keep the original name of the ligand
> when saving a PDB file with savepdb command or I have to manually
> change it every time.
>
> Regards
> Imtiaz
>
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--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue Mar 30 2010 - 11:00:03 PDT
