[Pw_forum] (no subject)
akohlmey at cmm.chem.upenn.edu
Mon Dec 15 16:44:43 CET 2008
On Sun, 14 Dec 2008, ÅËµÇ 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?
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
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