You used parmchk to generate the frcmod file, correct?
If so, look at your frcmod file. Parameters that cannot be determined by
parmchk are set with 0s and require editing (it says something like NEEDS
ATTN at the end of the line).
You will have to add these missing parameters.
HTH,
Jason
On Mon, Sep 17, 2012 at 11:40 AM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Mon, Sep 17, 2012, Shomesankar Bhunia wrote:
>
> > I have carried a GAMESS geometry optimization using GAMESS. I have used
> > the gamess output (log file) to fit RESP charges using RED-vIII.5 tools
> > and finally i generated a *.mol2 file that i used in the generation of
> > .prmtop and .inpcrd files by the same way as shown in tutorial B4 at
> amber
> > tutorials (http://ambermd.org/tutorials/basic/tutorial4b/).
> > I used GAFF and used Leap in the generation of the .prmtop and .inpcrd
> > files.Thanks in advance.
>
> Can you post the mol2 file? We also need the exact sequence of LEaP
> commands
> you used, and the frcmod file (if any) that was specific to your molecule.
> Basically, we need to be able to reproduce the problem in order to try to
> fix
> it.
>
> ...thx...dac
>
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Sep 17 2012 - 09:30:04 PDT
