Hi

I'm doing MD run with NVT ensemble on a box filled with water and an Au nanowire constrained in the center. After reaching to equilibrium the fluctuations of temperature and energy level off. But I'm confused that the pressure values are so reasonable (negative pressure for example). The simulation setup is:

Ensemble: NVT

Summation Method: ewald

Forcefiled: PCFF

Water density around Au nanowire: 1 g/cm3

T: 300K

Module: forcite

thanks