It worked! thanks Francois! :) :)
On Wed, Jul 28, 2010 at 4:18 PM, Justine Shaw <j-shaw.northwestern.edu>wrote:
> 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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>> AMBER.ambermd.org
>> 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
>
>
--
*****************************
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 Thu Jul 29 2010 - 10:00:05 PDT
