[gmx-users] Is vacuum simulation NVT?

Jong Wha Lee jongwha12 at postech.ac.kr
Tue Dec 11 08:09:08 CET 2012

Dear Gromacs users,


Is a vacuum md simulation an NVT simulaton? As the pressure and energy are
not fixed, I think that the only option left is NVT. But without pbc, the
volume would not have been defined. Can it still be called NVT?




Jong Wha

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