Dear Jason,
I checked the .frcmod file and you are right. But i do not have any idea
how to add the missing parameters. Can you please help me.thanks in advance.
On Mon, Sep 17, 2012 at 12:00 PM, Jason Swails <jason.swails.gmail.com>wrote:
> 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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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Tue Sep 18 2012 - 01:30:04 PDT
