[gmx-users] Berendsen and Parrinello-Rahman

Mahboobeh Eslami mahboobeh.eslami at yahoo.com
Mon Dec 16 09:23:00 CET 2013

hi all my friends
i am studying protein-ligand complex by gromacs 4.6.3
i see followingText in gromacs site:

Berendsen is often the best algorithm for equilibration, because it is 
the most robust to the volume changes that might be expected during 
equilibration. However it does not generate the proper thermodynamic 
ensemble, so once the volume has stabilized, another method should be 
used to equilibrate into the right ensemble.

can i use two NPT equilibration and can i use Berendsen andParrinello-Rahman for them?
thanks for your help

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