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[lammps-users] Imposing target volume/pressure
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[lammps-users] Imposing target volume/pressure


From: Jonathan Severin <jseverin@...5349...>
Date: Fri, 16 Jun 2017 16:42:51 +0200

Hi all,

At the end of an NPT relaxation, before switching to NVE (and fixing the volume), I'd like to make sure that I fix the volume corresponding to the pressure I was aiming for during the NPT. In other words I'd like to avoid starting my NVE production with a volume that corresponds to the maximum or minimum of the pressure curve, which fluctuates a lot in MD (for small systems at least).

The same concern may arrise when thermostatting and I think some people impose the temperature at the end of the thermalization with:

velocity all scale ${target_temperature}

Similarly, is there a command that I could call at the end of an NPT run and that would change the volume to the one corresponding to the target pressure?

Thanks,

Jonathan Severin