On Sun, 14 Dec 2008, ???? wrote: ???> Dear All,
dear <insert name here>, ???> Is the "dt" necessory for the "ion_dynamics=damp" ? And how to yes. of course! just look up what damped dynamics does and you'll understand. ???> determine the value of "dt"? same thing. the optimal value of dt depends on the mass of the atoms and the strength of their interactions, or to be more precise the fastest motion in the system. there should be some helpful discussions on the topic in the mailing list archives. ... and have you checked the wiki? cheers, axel. ???> ???> Thanks. ???> p.s.: please follow the policy of this mailing list and provide your name and affiliation in your posts. thanks. -- ======================================================================= 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.