[Pw_forum] (no subject)

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Mon Dec 15 16:44:43 CET 2008

On Sun, 14 Dec 2008, Å赂 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?


???> 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.

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