From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Tue Feb 10 2015 - 15:27:35 CST

Yes, this was a poor naming convention on our part that we may change in the future. Sorry for the confusion.

Regards,
Christopher Mayne

On Feb 10, 2015, at 8:36 AM, Elena Lilkova wrote:

> Sorry,
>
> I just now realized that the charge groups in FFTK have nothing to do with
> the topology charge groups. Please, ignore my previous massage.
>
> Sorry once again,
>
> Elena
>
>
>> Dear FFTK experts,
>>
>> I am trying to parameterize sulfamic acid anion (NH2SO3-) using FFTK. I
>> want to put all the atoms in one charge group. But when I try to run a
>> charge optimization with this charge group I get the following error:
>>
>> can't use empty string as operand of "-"
>> can't use empty string as operand of "-"
>> while executing
>> "expr {[lindex $y 1]-$T*log(rand())}"
>> (procedure "simulated_annealing" line 30)
>> invoked from within
>> "simulated_annealing $T "
>> (procedure "::Optimize::Opt0::handle" line 202)
>> invoked from within
>> "$opt start"
>> (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 424)
>> invoked from within
>> "::ForceFieldToolKit::ChargeOpt::optimize"
>> (procedure "::ForceFieldToolKit::gui::coptRunOpt" line 55)
>> invoked from within
>> "::ForceFieldToolKit::gui::coptRunOpt "
>> invoked from within
>> ".fftk_gui.hlf.nb.chargeopt.runOpt invoke "
>> invoked from within
>> ".fftk_gui.hlf.nb.chargeopt.runOpt instate {pressed !disabled} {
>> .fftk_gui.hlf.nb.chargeopt.runOpt state !pressed;
>> .fftk_gui.hlf.nb.chargeopt.runOpt in..."
>> (command bound to event)
>>
>> When I split the molecule in 2 or more charge groups, the optimization
>> starts normally.
>>
>> Elena Lilkova
>>
>> elilkova_at_phys.uni-sofia.bg
>>
>> PhD student,
>> Atomic Physics Department,
>> Faculty of Physics,
>> University of Sofia "St. Kliment Ohridski"
>>
>> 5 James Bourchier Blvd.
>> 1164 Sofia,
>> Bulgaria
>>
>
>
>