some problem about ABF

From: liupeng012 (liupeng012_at_mail.nankai.edu.cn)
Date: Wed Mar 11 2009 - 03:59:53 CDT

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Hi!
  Everyone!
  I encounte some problem about the ABF!

  in the paper

Calculating free energies using average force
Eric Darve,J. Chem. Phys., Vol. 115, No. 20, 22 November 2001
    
   i get comfused !
  In the section :C decoupled degrees of freedom

  i want to kown
  what's the coupled and decoupled cases corresponded to !!

  In a constrained simulation , dxi/dt=0,d2xi/dt2=0; i see it is decoupled. xi is not deponded any other coordinate and momentum.
  
  In the another case, assume the motion of xi is random and approxinately adiabatic.
  what is the partition function?
 

2009-03-08

2009-03-11

liupeng012

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