[gmx-users] compression- NPT

Moeed lecielll at googlemail.com
Wed Apr 13 20:36:11 CEST 2011

Hello everyone,

I have encountered a strange behavior while compressing a pure system.

I am applying 100 bar pressure with PME and it turned out that this pressure
leads to density of 20 SI. Changing PME to SHIFT compresses the system to
density of above 600 SI!! and I should add that PME and shift on my system
give essentially identical results ( I mean all those properties listed in

Also, when I take a configuration from a run which is compressed to a higher
density which is still off the desired density, applying a even higher
pressure in the next run not only does not leads to further compression but
causes the box expand to a much bigger size!

How can this be justified?

Thanks for your suggestions,
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