[gmx-developers] PR pressure control

ANick at t-online.de ANick at t-online.de
Thu May 6 16:29:17 CEST 2004

Dear Michael,

sorry for bothering you again, but I have used PR for many, many
during the last year (the final results seemed not to be too bad) and I
still hope to be able
to use some of them.

>The current PR pressure control is not implemented correctly in the
>version of gromacs.  Two problems are the ISOTROPIC volume
acceleration is
>computed incorrectly, and there is no scaling of positions.  ...

Does this on the other hand mean that the ANISOTROPIC pressure coupling
is working fine?

Today, I have reanalysed many systems and what I actually see is a
systematic, rapid
decrease of the system density when changing from isotropic to
anisotropic PR pressure
coupling in all cases where I used a small pressure coupling constant
My systems are simple united atom PE systems.

Thanks for any answer,

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