On Tue, Apr 13, 2010 at 2:08 AM, Asfa Ali <asfa.iisc.gmail.com> wrote:
> Hi,
>
> After creating all the essential files, when I attempted to run tleap for
> creation of prmtop & inpcrd files with the attached script I am getting the
> following errors:
>
> FATAL: Atom .R<LIG 329>.A<N 1> does not have a type.
> FATAL: Atom .R<LIG 448>.A<N 1> does not have a type.
> FATAL: Atom .R<LIG 475>.A<N 1> does not have a type.
> FATAL: Atom .R<DA5 510>.A<O1P 31> does not have a type.
> FATAL: Atom .R<DA5 510>.A<O2P 32> does not have a type.
> Failed to generate parameters
> Parameter file was not saved.
> Writing pdb file: 2hy9-l1-prp3.pdb
> Quit
>
>
>
> I guess that the parameter file was not saved since C1,N1,H1,O1P,O2P etc
these are AMBER atom names, so you likely need to source an amber
force field (like ff99SB or ff03). However, without more information
of what you've done and what your system is, there is limited help we
can give.
All the best,
Jason
> does not have a type. I saw the leaprc.gaff but didn't find any information
> regarding this.
>
> Please help.
>
> Asfa
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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 Apr 13 2010 - 07:00:04 PDT
