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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