How is pressure calculated
mdsimula... at gmail.com
mdsimula... at gmail.com
Sun Jun 18 13:40:32 UTC 2017
Hello All,
When doing a force field based MD simulation, pressure can be calculated
using the viral pressure or in a very basic since, the atom pair
interactions:
http://www.sklogwiki.org/SklogWiki/index.php/Pressure#Virial_pressure
When doing ab initio MD, the pair interactions are not calculated, so my
question: How is pressure calculate/determined? Just some basic references
work.
Thanks for the help!
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