[gmx-users] Pressure and NVT Simulations

[Manik Mayur]

Hi,
I am trying to equilibrate a box of SPC/E water using NVT simulations. After
2 ns of equilibration my pressure is still <0 bars. Is it an expected
behavior for NVT simulations or the pressure should converge to the
thermodynamic equilibration value corresponding to T and density after a
finite time of equilibration? Can anyone point me to fundamental theory
pertaining to this behavior as I couldn't find any upon googling.

Please do not suggest doing NPT as for some reason I want to avoid it for
now.

Manik Mayur
Graduate student
Microfluidics Lab
Dept. of Mechanical Engg.
IIT Kharagpur
INDIA
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