Thanks for your help.
On Mon, Apr 4, 2011 at 2:33 PM, Wei Zhang <zgjzweig.gmail.com> wrote:
> Hi Rob,
>
> "c3" is a type defined in GAFF (see file
>
> amber/dat/leap/parm/gaff.dat,
>
> for details). It is different from the type "C3" (note the case
> difference). Thus
> the error message is correct.
>
> To use GAFF atom types, you will have to add
>
> source leaprc.gaff
>
> to your leaprc.
>
> However, I am not sure if you can use GAFF as a polarizable force field.
>
> Sincerely,
>
> Wei
>
>
> On Apr 4, 2011, at 9:54 AM, r smith wrote:
>
> > Hello,
> >
> > After producing my .mol2 file with antechamber, I am using sleap to
> prepare
> > inputs for the ff02pol.r1 force field.
> >
> > However, I receive an error after the following commands:
> >
> > [gtkleap]$ source leaprc.ff02pol.r1
> > [gtkleap]$ mol = loadmol2 em_ac.mol2
> > [gtkleap]$ saveAmberParmPol mol prmtop inpcrd
> > Error: unknown atom type: c3
> >
> > It is not clear why the atom type is unrecognized since C3 appears to be
> in
> > the leaprc.ff02pol.r1 file. Does anyone know why this error would occur?
> > The mol2 file is attached.
> >
> >
> > Thanks,
> >
> > Rob
> > <em_ac.mol2>_______________________________________________
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>
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Received on Mon Apr 04 2011 - 12:00:07 PDT
