Matter Modeling
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NTS
  • Member for 3 years, 2 months
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All Questions Answers
Score Newest
question
16
Is there any reason not to sum the kinetic and potential energy from an NPT simulation to get internal energy?
Aug 13, 2020
question
10
I generated Wannier centers but am having trouble understanding how they relate to the atoms in my system: there are more Wannier centers than atoms?
Jun 17, 2021
question
9
Calculating compressibility from a molecular dynamics simulation: what is meant by "volume fluctuation"?
Sep 8, 2021
question
9
How might inclusion of a Grimme dispersion correction influence a simulation of a dense liquid that is not water?
Oct 22, 2021
question
9
What is a "charged system" in this specific context?
Apr 6, 2021
question
7
For ergodicity, what is the significance of the R value and slope?
Nov 20, 2020

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