[gmx-users] The ensembles!

xue chunyu x_chy2006 at 163.com
Tue Nov 14 13:26:21 CET 2006

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hi,
  I am not very clear about the ensembles in MD. For example, if i want to calculate the diffusion coefficient in a flexible zeolite. which ensemble should i choose? NVT or NPT? 
  
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