[gmx-developers] PR pressure control / constraints ...

ANick at t-online.de ANick at t-online.de
Tue May 4 16:05:57 CEST 2004

Dear Michael and all others in the list,

last month (on 3rd of  April) you wrote some thoughts about
Parrinello-Rahman pressure control to this list. Do the problems
you described mean that I cannot expect to get the right density
after a long MD with PR pressure coupling?
( I calculated the system density with the g_energy tool.)
Do I end up with a different density when using i.e. Berendsen
pressure coupling?
I observed some deviation in the density of simple PE systems
after equilibration with GROMACS  - isotropic PR pressure
coupling and all bonds constrained - in comparison to
some collegues using other simulation packages
(both of us used identical force fields and simulation parameter 
as far as possible).

Thanks for your opinion,


Birgitta Nick
Lab. of Non-Metallic Materials
Polytechnical University of Madrid, SPAIN

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