[gmx-users] Using the Berendsen Barostat to Initialize and then switch to Parrinello-Rahman

Andrew Mauro andrewkmauro at gmail.com
Fri Jul 30 19:58:54 CEST 2010

Hello all,

I have a system that I am trying to get to one bar pressure in an NPT and
then use the average volume to determine the box size for my NVT
simulation.  I want to use the Berendsen barostat to get my pressure close
and then use the Parrinello-Rahman to have the correct ensemble with which
to determine the proper box size.

I've tried appending the energy file by using grompp -e *.edr and this
yields the error Missing energy term Box_Vel_XX.  There's a good chance that
I'm approaching this wrong but any help in specifying how to properly
continue would be greatly appreciated.

Andrew Mauro
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