[gmx-users] position restrain

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 12 12:44:17 CET 2008

shahrbanoo karbalaee wrote:
> Dear justin
> can  I  use  pcouple=yes  in pr.mdp   ?what  is defferent in  my data
> when I use pcouple=no?

pcoupl = yes doesn't do anything.  You have to specify the type of pressure 
coupling (grompp should tell you that).  For a discussion of the differences of 
NVT and NPT (and statistical ensembles in general), do some background reading 
on statistical mechanics and thermodynamics.  It is hard to say ad hoc whether 
or not NPT conditions will change your data.


> best
> sh-karbalaee
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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