should the energy in erergy.raw be the free energy F or the internal energy E=F+TS #309
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pig-pig-man2020
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I am also looking for an answer to this question. Based on my current understanding, I believe that the ground state energy |
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hello, i am a novice in molecular dynamics simulation and i have a practical problem.
In the case of high temperature (for example T=1eV), TS item in internal energy E=F+TS is not negligible for high precision. potential energy surface build by dp should be the free energy F or the internal energy E=F+TS ?
dpdata just extract free energy F as energy in energy.raw/.npy, is it suitable in high temperature situation ?
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