[gmx-users] Different in Pressure
Mark.Abraham at anu.edu.au
Mon Aug 15 08:55:29 CEST 2005
chiloo Laohpongspaisan wrote:
> Dear all,
> As you suggested, to use Gromacs 3.2.1 for continuing trajectory. It
> seems to be good that all the energies and some properties are equal,
> except pressure. You can see below that i mark the pressure value. Is it
> significant ? and how can i do to adjust the pressure which will be
> equal as the other properties. (And the next is my input file that i use)
This appears to be the same phenomenon I posted about last month (see
and follow-ups). I've since had some off-list discussion with Berk Hess,
but we are no closer to identifying a specific problem.
Perhaps this independent observation made by Chiloo suggests we are both
observing something real whose cause needs investigation?
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