simple query..

From: hl332_at_drexel.edu
Date: Thu Jul 27 2006 - 11:06:39 CDT

HI all,
  i was wondering what is the main difference between doing equilibration using spherical B.C and periodic B.C.?? ofcourse one is that they are different B.C. but in terms of better equilibratin the system, i meant. Is periodic B.C. used in conjuction with PME more advantageous than using simple Spherical B.C. somehow?? any answer is appreciated!!
thanks in advance
Harish

-------------------------------------------------
Harish Vashisth
Graduate Student(Ph.D)
CAT-361,Department of Chemical & Biological Engg.
Drexel University, Philadelphia, PA
office: 215-895-5823

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