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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Received on Wed Jul 28 2010 - 14:30:03 PDT
