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KAIST    2006 KAIST               .(jeon1226@gmail.com)   KAIST    2008 KAIST               .(juinkim@kaist.ac.kr)   1998  ()  , University of Notre Dame     (19982001)  2001  KAIST   . (hjeong@kaist.edu) Which Thermostat/Barostat Algorithm Should We Choose for Our Molecular Dynamics Simulation?