[Pw_forum] about forces in CP chemical reactions

[marc at fq.edu.uy]

 Hi Somesh

 Many thanks for your answer, I have the post that you refer, and read the
paper refered, I understand that they said that a forces difference
analysis between CP and BO must be done, but also said that they supposse
that for chemical reactions the situtation is more delicate, so my
question is general about chemical reactions with CP, with criteria are
used to check that is running fine, just conserved energy, and delta rms
between forces ?
  I hope now is more clear

  Best Regards

 Marc

 Marc Segovia
 Catedra de Quimica Cuantica
 DETEMA- Facultad de Quimica
 Universidad de la Republica
 Uruguay
 ccbg.fq.edu.uy



> Hii Marc,
>
> Am sorry to say that I didn't understand what you want.
> :
>
>> Hi all
>>
>>  To do a CP on a chemical reaction, I plan follow  steps,
>>  minimizing electrons, minimizing ions,randomize positions, finding
>> maximum time step compatible with ficticious electron mass, then the
>> recommendations said to verify forces,comparing BO vs CP
>> forces in several simulations points, as in 2006 Tangley paper, where
>> delta rms between both forces is calculated.
>>  There is some recommend delta rms value to chemical reactions ?
>
>
> What chemical reaction do you want to study??
>
>
>>  If not, because depends on system, as I understood which must be done
>> is
>> work with a smaller ficticious mass or do BOMD, could someone clear me
>> this point or signal some seminal job to follow ?
>
>
> http://www.democritos.it/pipermail/pw_forum/2006-April/004004.html
>
>
>
>
>>
>>  Thanking in advance your help and support.
>>
>>  Best Regards
>>
>>  Marc Segovia
>>  Catedra de Quimica Cuantica
>>  DETEMA- Facultad de Quimica
>>  Universidad de la Republica
>>  Uruguay
>>  ccbg.fq.edu.uy
>>
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>
>
>
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> Somesh Kr. Bhattacharya
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