yea i will upgrade right now and see if this resolves... thx. hope this
works!! :) :)
On Wed, Jul 28, 2010 at 4:04 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Quoting Justine Shaw <j-shaw.northwestern.edu>:
>
> > Thanks for reply. I believe the version of RESP I am using is included
> with
> > the AMBER10 package. That shoudl be current enough, yea?
>
> If I remember in the AmberTools 1.4 the values of maxq, maxlgr, maxmol
> & qtol have been set to these in
> http://q4md-forcefieldtools.org/RED/resp/
>
> AmberTools 1.4 goes with Amber 11. right ?
>
> or simply use http://q4md-forcefieldtools.org/RED/resp/
> see http://q4md-forcefieldtools.org/RED/resp/README
>
> regards, Francois
>
>
> > On Wed, Jul 28, 2010 at 3:32 PM, FyD <fyd.q4md-forcefieldtools.org>
> wrote:
> >
> >> Dear Justine,
> >>
> >> > I am using RESP to generate a charge distribution for a heme molecule.
> I
> >> > have run into this error message, Too many charge-group constraints
> >> Maximum
> >> > allowed: 100" Is there a simple work around known for this? My
> >> particular
> >> > molecule has 101 atoms.....
> >>
> >> I wonder if the RESP version you use is not old...
> >>
> >> You could upload the last version of the AmberTools or directly use that
> .:
> >> http://q4md-forcefieldtools.org/RED/resp/
> >>
> >> regards, Francois
>
>
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
*****************************
Justine A. Shaw -PhD Candidate
ΦΛΥ '09-'10 Service Chair
Profs. Ratner and Meade Research Groups
Department of Chemistry
Northwestern University
Office: 4039 Nano (Ryan Hall)
Office Phone: 847 467 4991
Cell: 773-354-7135
Email: j-shaw.northwestern.edu
*************************************
"Let's do this....!"
-Justine Shaw
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Received on Wed Jul 28 2010 - 14:30:05 PDT
