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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090608/a9bbb642/attachment.htm
