[CP2K-user] Internal energy from a CP2K NPT simulation?
ant... at gmail.com
Wed Aug 12 11:49:03 UTC 2020
I am a relative newbie and would be grateful if someone would please
confirm whether that my understanding is correct with regard to calculating
internal energy via CP2K NPT simulation.
For an NPT simulation, I know that the "conserved quantity" (column 6,
.ener file) for an NPT simulation is not internal/total energy, but the
energy of the system + the energy of the thermostat + the energy of the
barostat. However, I plan to calculate the internal energy by summing the
potential and kinetic energies (columns 3 and 5, .ener file).
I have already run simulations with this aim in mind, but came across a
couple of forum posts that have made me a little nervous that the situation
may not be as straightforward as I anticipated. If anyone knows whether
there is a problem with my plan, I would be grateful for a heads-up. Thank
(I have read that NPT simulation is not preferred for calculating the
internal energy because small fluctuations in volume can lead to large
variations in the internal energy. It is convenient to run NPT simulations
in my particular situation and I plan to run subsequent NVT simulations to
find out if there is a significant difference.)
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