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 >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Somesh Kr. Bhattacharya > Post Doctoral Fellow > Room No. 263, > Leonardo Building, > The Abdus Salam International Centre for Theoretical Physics > Strada Costiera, 11 > I-34014 Trieste > Italy > Phone: +39-040-2240399 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
