Re: [AMBER] atom-type cz ???

From: M. Shahid <mohammad.shahid.gmail.com>
Date: Fri, 9 Jul 2010 00:02:31 +0200

Hi,
yes its in gaff, but don't know why parmchk didn't add it....
(leap/parm/gaff.dat:cz 12.01 0.360 Sp2 carbon in
guanidine group)

Adding this entry below the MASS section worked.
So i think now i've to check if there's a cz in frcmod files, add that entry
to the mass section :)

Best regards,

--
Shahid.
On Thu, Jul 8, 2010 at 10:13 PM, Jason Swails <jason.swails.gmail.com>wrote:
> Shouldn't cz also be in gaff?  Especially since gaff refers to cz in
> several
> parts...
>
> On Thu, Jul 8, 2010 at 4:06 PM, David A. Case <case.biomaps.rutgers.edu
> >wrote:
>
> > On Thu, Jul 08, 2010, M. Shahid wrote:
> > >
> > >
> > > No mass defined for non-bond atom type: cz - skipping
> > >
> > > while the frcmod file contains this atom type:
> > >
> > > ================================================
> > > remark goes here
> > > MASS
> > >
> > > BOND
> >
> > Add a "cz" entry to the MASS section of your frcmod file; that is the
> > meaning
> > of the phrase "no mass defined for ... atom type cz".
> >
> > ...good luck...dac
> >
> >
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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 Thu Jul 08 2010 - 15:30:04 PDT