On Dec 25, 2007 4:09 AM, oulihui666 <oulihui666 at 126.com> wrote: > Dear all, > I have a naive problem, and need your help. I have not understanded this > problem
you don't need "our" help, you need to read a textbook. > for a long time, etc. the difference between relaxation and molecular > dynamics(cpmd), I > think that there is many steps in the process of relaxation, and every step > denotes > a intermediate, however, It also contains many intermediate in molecular > dynamics > simulation, I do not understand the difference between relxation and > molecular > dynamics(cpmd) at all times. Anyone who would give suggestion will be > appreciated. a very, very superficial explanation would be, that relaxation/geometry optimization is like an MD at 0K (which it isn't). please go to http://www.quantum-espresso.org and have a look at the lecture slides available from there and then pick up a proper text book and make sure you understand all the details. best regards, axel. > Thanks in advance > Lihui Ou > > > -- > > > ====================================== > Lihui Ou > PH.D Candidate in Electrochemistry > College of Chemistry and Molecular Science > Wuhan University,430072,Hubei Province,China > E-mail:oulihui666 at 126.com > ====================================== > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
