[gmx-users] Meaningless pressure values: NVT and NVE ensembles

Francesco Mambretti francesco.mambretti at studenti.unimi.it
Wed Nov 5 13:18:10 CET 2014

So you confirm me that pressure calculation in Gromacs is done through
virial theorem and should provide meaningful results?
I start from a perfect fcc crystal and launch simulations of 20 ps...is it a
too short simulation? density and temperature should be already optimized
for argon solid state. However, I am trying to run simulations of 2000 ps.
If the problem persists, I'll let you know.



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